4-(3,4-dimethylbenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 244406
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)C)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CNS(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H17NO4S/c1-11-3-8-15(9-12(11)2)22(20,21)17-10-13-4-6-14(7-5-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
• InChIKey: IWVVFGLOSSZGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylbenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(3,4-dimethylbenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-({[(3,4-dimethylphenyl)sulfonyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD06381317
• PubChem SID: 164300316
• PubChem CID: 4961776

CALCULATED PROPERTIES

• Acid pKa: 4.0651226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7647792
• LogD (pH = 7.4): 0.0909551
• Log P: 3.2118514
• Molar Refractivity: 85.0638 cm^3
• Polarizability: 32.904823 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.38

Product Information

• Purity: 95%