ammonium benzenesulfonate

• ChemBase ID: 70336
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: [NH4+].c1(ccccc1)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1ccccc1.[NH4+]
• InChI: InChI=1S/C6H6O3S.H3N/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);1H3
• InChIKey: WWLOCCUNZXBJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium benzenesulfonate
• IUPAC Traditional name: ammonium benzenesulfonate
• Synonyms: Ammonium benzenesulfonate

Database IDs

• CAS Number: 19402-64-3
• PubChem SID: 162036056
• PubChem CID: 14420061

CALCULATED PROPERTIES

• Acid pKa: -2.3604202
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2222449
• LogD (pH = 7.4): -1.2222463
• Log P: 1.1541525
• Molar Refractivity: 35.5588 cm^3
• Polarizability: 14.861816 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%