Ndsb-256

• Catalog Number: ACM81239454
• Product Name: Ndsb-256
• CAS: 81239-45-4
• Category: Heterocyclic Organic Compound
• Synonyms: 3-(n-Phenylmethyl-n,n-dimethylammonio)propanesulfonate
• IUPAC Name: 3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate
• Molecular Weight: 257.4
• Molecular Formula: C12H19NO3S
• InChI: InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
• InChI Key: MEJASPJNLSQOAG-UHFFFAOYSA-N
• Melting Point: 245-248 °C
• Solubility: Soluble in water and methanol
• Appearance: White crystalline Solid
• Complexity: 300
• Exact Mass: 257.10856464
• Formal Charge: 0
• Hazard Statements: Xi
• Heavy Atom Count: 17
• Hydrogen Bond Acceptor Count: 3
• Hydrogen Bond Donor Count: 0
• Isomeric SMILES: C[N+](C)(CCCS(=O)(=O)[O-])CC1=CC=CC=C1
• Monoisotopic Mass: 257.10856464
• Rotatable Bond Count: 5
• Stability: Hygroscopic
• Storage Conditions: Room temperature
• Topological Polar Surface Area: 65.6 Ų
• XLogP3-AA: 0.9