4-(2,5-dimethylbenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 297266
• Molecular Formular: C16H17NO4S
• Molecular Mass: 319.37548
• Monoisotopic Mass: 319.08782903
• SMILES: Cc1ccc(c(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O)C
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)NCc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C16H17NO4S/c1-11-3-4-12(2)15(9-11)22(20,21)17-10-13-5-7-14(8-6-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
• InChIKey: JLVDOUVDFOGCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethylbenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(2,5-dimethylbenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-(2,5-Dimethylphenylsulfonylaminomethyl)benzoic acid; 4-(2,5-二甲基苯基磺酰胺基甲基)苯甲酸

Database IDs

• CAS Number: 690646-14-1
• MDL Number: MFCD04154031
• PubChem SID: 180682797
• PubChem CID: 852333

CALCULATED PROPERTIES

• Acid pKa: 4.0651226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.764779
• LogD (pH = 7.4): 0.090936884
• Log P: 3.2118514
• Molar Refractivity: 85.0638 cm^3
• Polarizability: 32.906013 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-179°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%