benzenesulfonic acid amine

• ChemBase ID: 293753
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: c1c(S(=O)(=O)O)cccc1.N
• Canonical SMILES: OS(=O)(=O)c1ccccc1.N
• 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: benzenesulfonic acid amine
• IUPAC Traditional name: benzenesulfonic acid amine
• Synonyms: Ammonium benzenesulfonate

Database IDs

• CAS Number: 19402-64-3
• MDL Number: MFCD00191294
• PubChem SID: 180679284
• PubChem CID: 88040

CALCULATED PROPERTIES

• Acid pKa: -2.3604202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2222449
• LogD (pH = 7.4): -1.2222463
• Log P: 1.1541525
• Molar Refractivity: 36.6805 cm^3
• Polarizability: 14.9541025 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%