2,3-dimethyl-5-sulfamoylbenzoic acid

• ChemBase ID: 242293
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)C)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(cc(c1C)C)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO4S/c1-5-3-7(15(10,13)14)4-8(6(5)2)9(11)12/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
• InChIKey: BGZNHSPYPVAMEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2,3-dimethyl-5-sulfamoylbenzoic acid
• Synonyms: 2,3-dimethyl-5-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD18897480
• PubChem SID: 164298203
• PubChem CID: 63840592

CALCULATED PROPERTIES

• Acid pKa: 3.629986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.60272354
• LogD (pH = 7.4): -2.0689259
• Log P: 1.2637023
• Molar Refractivity: 55.5545 cm^3
• Polarizability: 21.56203 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.1

Product Information

• Purity: 95%