methyl 3-methyl-4-sulfamoylbenzoate

• ChemBase ID: 285593
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1c(cc(C(=O)OC)cc1)C)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)S(=O)(=O)N
• InChI: InChI=1S/C9H11NO4S/c1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h3-5H,1-2H3,(H2,10,12,13)
• InChIKey: JWKLJSNFTQZXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-4-sulfamoylbenzoate
• IUPAC Traditional name: methyl 3-methyl-4-sulfamoylbenzoate
• Synonyms: methyl 3-methyl-4-sulfamoylbenzoate

Database IDs

• MDL Number: MFCD11650725
• PubChem SID: 180671124
• PubChem CID: 18629024

CALCULATED PROPERTIES

• Acid pKa: 9.988564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0961624
• LogD (pH = 7.4): 1.0951841
• Log P: 1.096175
• Molar Refractivity: 55.2824 cm^3
• Polarizability: 21.873158 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.222

Product Information

• Purity: 95%