3,4-dimethyl-5-sulfamoylbenzoic acid

• ChemBase ID: 251208
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1C)C)N
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C9H11NO4S/c1-5-3-7(9(11)12)4-8(6(5)2)15(10,13)14/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
• InChIKey: XPJVOWIAQQEUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 3,4-dimethyl-5-sulfamoylbenzoic acid
• Synonyms: 3-(aminosulfonyl)-4,5-dimethylbenzoic acid; 3,4-dimethyl-5-sulfamoylbenzoic acid

Database IDs

• CAS Number: 62971-64-6
• MDL Number: MFCD07362140
• PubChem SID: 164307118
• PubChem CID: 2994209

CALCULATED PROPERTIES

• Acid pKa: 3.9785278
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26640868
• LogD (pH = 7.4): -1.9078536
• Log P: 1.2637023
• Molar Refractivity: 55.5545 cm^3
• Polarizability: 21.56242 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%