2-benzenesulfonamidoacetic acid

• ChemBase ID: 231969
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H9NO4S/c10-8(11)6-9-14(12,13)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
• InChIKey: WTSZSAHZIMPSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzenesulfonamidoacetic acid
• IUPAC Traditional name: benzenesulfonamidoacetic acid
• Synonyms: Benzenesulfonylamino-acetic acid

Database IDs

• CAS Number: 5398-96-9
• MDL Number: MFCD00233404
• PubChem SID: 164287879
• PubChem CID: 220662

CALCULATED PROPERTIES

• Acid pKa: 2.881456
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2883708
• LogD (pH = 7.4): -3.2067728
• Log P: 0.28093597
• Molar Refractivity: 49.1972 cm^3
• Polarizability: 19.911129 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.688

Product Information

• Purity: 95%