cyanomethyl 3-sulfamoylbenzoate

• ChemBase ID: 253487
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: S(=O)(=O)(c1cc(C(=O)OCC#N)ccc1)N
• Canonical SMILES: N#CCOC(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C9H8N2O4S/c10-4-5-15-9(12)7-2-1-3-8(6-7)16(11,13)14/h1-3,6H,5H2,(H2,11,13,14)
• InChIKey: LOFQLHADYYGGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyanomethyl 3-sulfamoylbenzoate
• IUPAC Traditional name: cyanomethyl 3-sulfamoylbenzoate
• Synonyms: cyanomethyl 3-(aminosulfonyl)benzoate

Database IDs

• MDL Number: MFCD09040538
• PubChem SID: 164309397
• PubChem CID: 16227850

CALCULATED PROPERTIES

• Acid pKa: 9.862865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11866904
• LogD (pH = 7.4): 0.1173629
• Log P: 0.11868572
• Molar Refractivity: 55.3051 cm^3
• Polarizability: 21.848902 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%