methyl 4-(methylsulfamoyl)benzoate

• ChemBase ID: 57800
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1ccc(C(=O)OC)cc1)NC
• Canonical SMILES: COC(=O)c1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C9H11NO4S/c1-10-15(12,13)8-5-3-7(4-6-8)9(11)14-2/h3-6,10H,1-2H3
• InChIKey: DTVZYJFADXPZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylsulfamoyl)benzoate
• IUPAC Traditional name: methyl 4-(methylsulfamoyl)benzoate
• Synonyms: Methyl 4-[(methylamino)sulfonyl]benzoate

Database IDs

• MDL Number: MFCD09754417
• PubChem SID: 162062563
• PubChem CID: 26527021

CALCULATED PROPERTIES

• Acid pKa: 9.747658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80640787
• LogD (pH = 7.4): 0.8047059
• Log P: 0.8064296
• Molar Refractivity: 55.1379 cm^3
• Polarizability: 21.943844 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false