3-(4-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 14519
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C(=O)O)ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H13NO4S/c1-10-5-7-13(8-6-10)20(18,19)15-12-4-2-3-11(9-12)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: FEPILVGKCQHGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(4-methylbenzenesulfonamido)benzoic acid
• Synonyms: 3-(Toluene-4-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD00245717
• PubChem SID: 160977826
• PubChem CID: 285710

CALCULATED PROPERTIES

• Acid pKa: 3.965875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0886207
• LogD (pH = 7.4): -0.62289315
• Log P: 2.6319153
• Molar Refractivity: 75.1876 cm^3
• Polarizability: 29.307755 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false