methyl 2-(sulfamoylmethyl)benzoate

• ChemBase ID: 90019
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Cc1ccccc1C(=O)OC)N
• Canonical SMILES: COC(=O)c1ccccc1CS(=O)(=O)N
• InChI: InChI=1S/C9H11NO4S/c1-14-9(11)8-5-3-2-4-7(8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
• InChIKey: DBOUFTHAEAVMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(sulfamoylmethyl)benzoate
• IUPAC Traditional name: methyl 2-(sulfamoylmethyl)benzoate
• Synonyms: Methyl 2-[(sulphamoyl)methyl]benzoate

Database IDs

• CAS Number: 112941-26-1
• PubChem SID: 162076874
• PubChem CID: 13958774

CALCULATED PROPERTIES

• Acid pKa: 10.457561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34488553
• LogD (pH = 7.4): 0.34455293
• Log P: 0.3448898
• Molar Refractivity: 54.8286 cm^3
• Polarizability: 21.975746 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant