3-(2,5-dimethylbenzenesulfonamido)benzoic acid

• ChemBase ID: 248924
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C15H15NO4S/c1-10-6-7-11(2)14(8-10)21(19,20)16-13-5-3-4-12(9-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: GFOVIYGXYVCJAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylbenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(2,5-dimethylbenzenesulfonamido)benzoic acid
• Synonyms: 3-(2,5-Dimethylphenylsulfonylamino)benzoic acid; 3-{[(2,5-dimethylphenyl)sulfonyl]amino}benzoic acid; 3-(2,5-二甲基苯基磺酰胺)苯甲酸

Database IDs

• CAS Number: 727704-68-9
• MDL Number: MFCD04618147
• PubChem SID: 164304834
• PubChem CID: 4276743

CALCULATED PROPERTIES

• Acid pKa: 3.965861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6018502
• LogD (pH = 7.4): -0.12110015
• Log P: 3.1453369
• Molar Refractivity: 80.2288 cm^3
• Polarizability: 31.06808 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-212°C; 217 - 219°C
• Hydrophobicity(logP): 3.545

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: 95%; 96%