4-(2-methoxybenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 241307
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(c1c(OC)cccc1)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H15NO5S/c1-21-13-4-2-3-5-14(13)22(19,20)16-10-11-6-8-12(9-7-11)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
• InChIKey: XSGWWCUMGZFMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxybenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(2-methoxybenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-({[(2-methoxyphenyl)sulfonyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD06364934
• PubChem SID: 164297217
• PubChem CID: 2565801

CALCULATED PROPERTIES

• Acid pKa: 4.0651217
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58024156
• LogD (pH = 7.4): -1.0954304
• Log P: 2.0273373
• Molar Refractivity: 81.4446 cm^3
• Polarizability: 31.93023 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.23

Product Information

• Purity: 95%