Iron(III) p-toluenesulfonate hexahydrate

• Catalog Number: ACM312619413-1
• Product Name: Iron(III) p-toluenesulfonate hexahydrate
• CAS: 312619-41-3
• Category: Heterocyclic Organic Compound
• Synonyms: Iron(3+);4-methylbenzenesulfonate;hexahydrate
• IUPAC Name: iron(3+);4-methylbenzenesulfonate;hexahydrate
• Molecular Weight: 677.5
• Molecular Formula: C21H33FeO15S3
• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].O.O.O.O.O.O.[Fe+3]
• InChI: InChI=1S/3C7H8O3S.Fe.6H2O/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);6*1H2/q;+3;/p-3
• InChI Key: FACZRMXNSYHQMG-UHFFFAOYSA-K
• Complexity: 193
• Covalently-Bonded Unit Count: 10
• Exact Mass: 677.033094
• H-Bond Acceptor: 15
• H-Bond Donor: 6
• Heavy Atom Count: 40
• Hydrogen Bond Acceptor Count: 15
• Hydrogen Bond Donor Count: 6
• Monoisotopic Mass: 677.033094
• Rotatable Bond Count: 0
• Topological Polar Surface Area: 203 Ų