cyanomethyl 4-sulfamoylbenzoate

• ChemBase ID: 253433
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: S(=O)(=O)(c1ccc(C(=O)OCC#N)cc1)N
• Canonical SMILES: N#CCOC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H8N2O4S/c10-5-6-15-9(12)7-1-3-8(4-2-7)16(11,13)14/h1-4H,6H2,(H2,11,13,14)
• InChIKey: FKRUTRMQCRUPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyanomethyl 4-sulfamoylbenzoate
• IUPAC Traditional name: cyanomethyl 4-sulfamoylbenzoate
• Synonyms: cyanomethyl 4-(aminosulfonyl)benzoate

Database IDs

• MDL Number: MFCD09040504
• PubChem SID: 164309343
• PubChem CID: 16227816

CALCULATED PROPERTIES

• Acid pKa: 9.782521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11866565
• LogD (pH = 7.4): 0.1170947
• Log P: 0.11868572
• Molar Refractivity: 55.3051 cm^3
• Polarizability: 21.849487 Å^3
• Polar Surface Area: 110.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.294

Product Information

• Purity: 95%