4-(4-methylbenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 35000
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(NCc1ccc(C(=O)O)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H15NO4S/c1-11-2-8-14(9-3-11)21(19,20)16-10-12-4-6-13(7-5-12)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
• InChIKey: GUNONIQPSZDDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylbenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(4-methylbenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-({[(4-Methylphenyl)sulfonyl]amino}methyl)-benzoic acid

Database IDs

• MDL Number: MFCD02938126
• PubChem SID: 160998307
• PubChem CID: 5053986

CALCULATED PROPERTIES

• Acid pKa: 4.0651226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2513574
• LogD (pH = 7.4): -0.42249858
• Log P: 2.69843
• Molar Refractivity: 80.0226 cm^3
• Polarizability: 31.144754 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false