3-benzenesulfonamidopropanoic acid

• ChemBase ID: 232655
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1ccccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H11NO4S/c11-9(12)6-7-10-15(13,14)8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)
• InChIKey: IRSJDWBJMSUIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzenesulfonamidopropanoic acid
• IUPAC Traditional name: 3-benzenesulfonamidopropanoic acid
• Synonyms: 3-[(phenylsulfonyl)amino]propanoic acid

Database IDs

• CAS Number: 31867-78-4
• MDL Number: MFCD00601237
• PubChem SID: 164288565
• PubChem CID: 417017

CALCULATED PROPERTIES

• Acid pKa: 3.4436574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5278298
• LogD (pH = 7.4): -2.8741398
• Log P: 0.5179487
• Molar Refractivity: 53.8966 cm^3
• Polarizability: 21.732368 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.766

Product Information

• Purity: 95%