methyl 4-(sulfamoylmethyl)benzoate

• ChemBase ID: 262200
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Cc1ccc(C(=O)OC)cc1)N
• Canonical SMILES: COC(=O)c1ccc(cc1)CS(=O)(=O)N
• InChI: InChI=1S/C9H11NO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h2-5H,6H2,1H3,(H2,10,12,13)
• InChIKey: UUHYOFJXOUVLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(sulfamoylmethyl)benzoate
• IUPAC Traditional name: methyl 4-(sulfamoylmethyl)benzoate
• Synonyms: methyl 4-(sulfamoylmethyl)benzoate

Database IDs

• MDL Number: MFCD11649751
• PubChem SID: 164318110
• PubChem CID: 11817053

CALCULATED PROPERTIES

• Acid pKa: 10.794605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34488782
• LogD (pH = 7.4): 0.34473473
• Log P: 0.3448898
• Molar Refractivity: 54.8286 cm^3
• Polarizability: 21.975363 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.243

Product Information

• Purity: 95%