2-(propane-1-sulfonamido)benzoic acid

• ChemBase ID: 261560
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C10H13NO4S/c1-2-7-16(14,15)11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
• InChIKey: YEXKFOGSUASBRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propane-1-sulfonamido)benzoic acid
• IUPAC Traditional name: 2-(propane-1-sulfonamido)benzoic acid
• Synonyms: 2-(propane-1-sulfonamido)benzoic acid

Database IDs

• MDL Number: MFCD08443564
• PubChem SID: 164317470
• PubChem CID: 16770253

CALCULATED PROPERTIES

• Acid pKa: 3.5449257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9123926
• LogD (pH = 7.4): -2.3125358
• Log P: 1.0354875
• Molar Refractivity: 59.3938 cm^3
• Polarizability: 23.560871 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.606

Product Information

• Purity: 95%