3-[(2-cyanoethyl)(methyl)sulfamoyl]benzoic acid

• ChemBase ID: 232397
• Molecular Formular: C11H12N2O4S
• Molecular Mass: 268.28898
• Monoisotopic Mass: 268.05177787
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)N(CCC#N)C
• Canonical SMILES: N#CCCN(S(=O)(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C11H12N2O4S/c1-13(7-3-6-12)18(16,17)10-5-2-4-9(8-10)11(14)15/h2,4-5,8H,3,7H2,1H3,(H,14,15)
• InChIKey: BHBUWXVOOKWDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-cyanoethyl)(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-cyanoethyl)(methyl)sulfamoyl]benzoic acid
• Synonyms: 3-[(2-Cyano-ethyl)-methyl-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03989046
• PubChem SID: 164288307
• PubChem CID: 2436289

CALCULATED PROPERTIES

• Acid pKa: 3.7445333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2986234
• LogD (pH = 7.4): -2.8298233
• Log P: 0.45715654
• Molar Refractivity: 65.0288 cm^3
• Polarizability: 25.252348 Å^3
• Polar Surface Area: 98.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.041

Product Information

• Purity: 95%