Sodium 1-heptanesulfonate

• CAS: 22767-50-6
• Catalog Number: ACM22767506
• Category: Main Products
• Molecular Weight: 202.25
• Molecular Formula: C7H15O3SNa
• Synonyms: 1-Heptanesulfonic acid sodium salt
• IUPAC Name: sodium;heptane-1-sulfonate
• SMILES: CCCCCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1
• InChI Key: REFMEZARFCPESH-UHFFFAOYSA-M
• Melting Point: >300 °C (lit.)
• Density: 1.017 g/cm³
• Solubility: Soluble in water (≥100 mg/mL)
• Complexity: 172
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 0
• EC Number: 245-210-5
• Exact Mass: 202.06395979
• Formal Charge: 0
• Heavy Atom Count: 12
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: CCCCCCCS(=O)(=O)[O-].[Na+]
• MDL Number: MFCD00007543
• Monoisotopic Mass: 202.06395979
• Physical State: Crystalline powder
• Rotatable Bond Count: 6
• Topological Polar Surface Area: 65.6 Ų

Case Study

Sodium 1-Heptanesulfonate: A Morphology Director for Antibacterial Zinc Oxide Crystals

Jin, Da-Hae, et al. Materials Letters 115 (2014): 205-207.

In materials science, controlling the precise shape and exposed crystal facets of inorganic materials is crucial for tuning their functional properties. For antibacterial zinc oxide (ZnO), the activity is closely linked to the exposure of specific polar crystal planes. This study highlights sodium 1-heptanesulfonate as an effective morphology-controlling agent that enables the tailored synthesis of ZnO crystals with enhanced antibacterial properties.
In a hydrothermal synthesis, sodium 1-heptanesulfonate was used alongside N,N'-dimethylethylenediamine (as a hydroxide source) and zinc chloride. The sulfonate agent functioned as a structure-directing agent, selectively adsorbing to specific crystal faces during growth to precisely control the final ZnO morphology. Researchers systematically increased its concentration from 0.05 M to 1.0 M to observe its effect.
Key Performance:
Concentration-Dependent Morphology Control: Increasing the concentration of sodium 1-heptanesulfonate caused a definitive evolution in ZnO crystal shape. The morphology changed from thin hexagonal rods to thick hexagonal plates. X-ray diffraction analysis confirmed this change correlated with a systematic increase in the ratio of the polar (001) crystal planes to the nonpolar (110) planes.
Enhanced Functional Property: The antibacterial activity of the synthesized ZnO crystals showed a direct correlation with the engineered morphology. Activity increased as the area of the reactive polar (001) planes increased, demonstrating that the sulfonate agent's morphology control directly translated to improved functional performance.

Sodium 1-Heptanesulfonate: Enabling Simultaneous Impurity Analysis in Amino Acid Injections

Li, Li, et al. Separation Science Plus 1.7 (2018): 483-489.

Quality control for complex pharmaceutical formulations like multi-amino acid injections requires precise methods to detect trace impurities. A key challenge is the simultaneous separation and quantification of polar, ionic impurities such as methionine sulfoxide and pyroglutamic acid from the main amino acid components using reversed-phase HPLC. This study reported sodium 1-heptanesulfonate as a critical ion-pairing reagent that enables this sensitive and direct analytical method.
In this quality control application, sodium 1-heptanesulfonate was incorporated into the acidic aqueous mobile phase (Buffer A) at a concentration of 15 mM. It functions as an ion-pairing agent, interacting with the ionic impurities to improve their retention and resolution on a standard C18 column, allowing for their clear separation from each other and from other formulation components during a gradient elution program.
Key Performance:
· Effective Separation: The method successfully achieved the direct, simultaneous determination of both target impurities in the Compound Amino Acid Injection-18 AA formulation.
· High Sensitivity: The method demonstrated low detection limits of 0.02 μg/mL for methionine sulfoxide and 0.06 μg/mL for pyroglutamic acid, suitable for impurity profiling.
· Validated Accuracy and Precision: Recovery rates for the impurities were excellent, ranging from 99.68-102.98% for methionine sulfoxide and 98.10-102.00% for pyroglutamic acid. Method precision was high, with repeatability relative standard deviations (RSD) of 1.06% and 0.60%, respectively.

Custom Q&A

What is the molecular formula of Sodium 1-heptanesulfonate?

The molecular formula of Sodium 1-heptanesulfonate is C7H15NaO3S.

What is the molecular weight of Sodium 1-heptanesulfonate?

The molecular weight of Sodium 1-heptanesulfonate is 202.25 g/mol.

What is the IUPAC name of Sodium 1-heptanesulfonate?

The IUPAC name of Sodium 1-heptanesulfonate is sodium;heptane-1-sulfonate.

What is the InChI of Sodium 1-heptanesulfonate?

The InChI of Sodium 1-heptanesulfonate is InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1.

What is the InChIKey of Sodium 1-heptanesulfonate?

The InChIKey of Sodium 1-heptanesulfonate is REFMEZARFCPESH-UHFFFAOYSA-M.

What is the canonical SMILES of Sodium 1-heptanesulfonate?

The canonical SMILES of Sodium 1-heptanesulfonate is CCCCCCCS(=O)(=O)[O-].[Na+].

What is the CAS number of Sodium 1-heptanesulfonate?

The CAS number of Sodium 1-heptanesulfonate is 22767-50-6.

What is the European Community (EC) number of Sodium 1-heptanesulfonate?

The European Community (EC) number of Sodium 1-heptanesulfonate is 245-210-5.

What is the DSSTox Substance ID of Sodium 1-heptanesulfonate?

The DSSTox Substance ID of Sodium 1-heptanesulfonate is DTXSID0066826.

Is Sodium 1-heptanesulfonate a canonicalized compound?

Yes, Sodium 1-heptanesulfonate is a canonicalized compound.