4-(4-methoxybenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 35001
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(NCc1ccc(C(=O)O)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-21-13-6-8-14(9-7-13)22(19,20)16-10-11-2-4-12(5-3-11)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
• InChIKey: GCRRVEIEYIYHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02938128
• PubChem SID: 160998308
• PubChem CID: 3244452

CALCULATED PROPERTIES

• Acid pKa: 4.0651226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58026534
• LogD (pH = 7.4): -1.0935488
• Log P: 2.0273373
• Molar Refractivity: 81.4446 cm^3
• Polarizability: 31.927055 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false