4-(propane-2-sulfonamido)benzoic acid

• ChemBase ID: 269712
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)Nc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H13NO4S/c1-7(2)16(14,15)11-9-5-3-8(4-6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)
• InChIKey: YSHCMQHKKPQZHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propane-2-sulfonamido)benzoic acid
• IUPAC Traditional name: 4-(propane-2-sulfonamido)benzoic acid
• Synonyms: 4-(propane-2-sulfonamido)benzoic acid

Database IDs

• MDL Number: MFCD12799040
• PubChem SID: 164325622
• PubChem CID: 13609530

CALCULATED PROPERTIES

• Acid pKa: 4.497717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.039561577
• LogD (pH = 7.4): -1.7283028
• Log P: 1.0817293
• Molar Refractivity: 59.4124 cm^3
• Polarizability: 23.558764 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%