2,4-dimethyl-5-sulfamoylbenzoic acid

• ChemBase ID: 265410
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc(c(cc1C)C)C(=O)O)N
• Canonical SMILES: OC(=O)c1cc(c(cc1C)C)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO4S/c1-5-3-6(2)8(15(10,13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H2,10,13,14)
• InChIKey: NKIVRTVICDLGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2,4-dimethyl-5-sulfamoylbenzoic acid
• Synonyms: 2,4-dimethyl-5-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD09049327
• PubChem SID: 164321320
• PubChem CID: 16776875

CALCULATED PROPERTIES

• Acid pKa: 3.8569088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3835537
• LogD (pH = 7.4): -1.9718176
• Log P: 1.2637023
• Molar Refractivity: 55.5545 cm^3
• Polarizability: 21.563555 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%