3-(propane-1-sulfonamido)benzoic acid

• ChemBase ID: 254541
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H13NO4S/c1-2-6-16(14,15)11-9-5-3-4-8(7-9)10(12)13/h3-5,7,11H,2,6H2,1H3,(H,12,13)
• InChIKey: CTGSASQPVDRJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propane-1-sulfonamido)benzoic acid
• IUPAC Traditional name: 3-(propane-1-sulfonamido)benzoic acid
• Synonyms: 3-[(propylsulfonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD08444827
• PubChem SID: 164310451
• PubChem CID: 16228262

CALCULATED PROPERTIES

• Acid pKa: 3.967314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5053986
• LogD (pH = 7.4): -2.1423037
• Log P: 1.0354875
• Molar Refractivity: 59.3938 cm^3
• Polarizability: 23.559254 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.976

Product Information

• Purity: 95%