2-(4-methylbenzenesulfonamido)benzoic acid

• ChemBase ID: 28404
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H13NO4S/c1-10-6-8-11(9-7-10)20(18,19)15-13-5-3-2-4-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)
• InChIKey: ADALGBTXGIISDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(4-methylbenzenesulfonamido)benzoic acid
• Synonyms: 2-{[(4-Methylphenyl)sulfonyl]amino}benzoic acid; 2-[(4-methylbenzene)sulfonamido]benzoic acid

Database IDs

• MDL Number: MFCD00045803
• PubChem SID: 160991711
• PubChem CID: 22763

CALCULATED PROPERTIES

• Acid pKa: 4.033699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1543398
• LogD (pH = 7.4): -0.56193584
• Log P: 2.6319153
• Molar Refractivity: 75.1876 cm^3
• Polarizability: 29.30941 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 3.676

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%