3-chloro-4-cyanobenzene-1-sulfonamide

• ChemBase ID: 271219
• Molecular Formular: C7H5ClN2O2S
• Molecular Mass: 216.6448
• Monoisotopic Mass: 215.97602609
• SMILES: S(=O)(=O)(c1cc(c(C#N)cc1)Cl)N
• Canonical SMILES: N#Cc1ccc(cc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H5ClN2O2S/c8-7-3-6(13(10,11)12)2-1-5(7)4-9/h1-3H,(H2,10,11,12)
• InChIKey: YHHGTFVINDCIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-cyanobenzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-4-cyanobenzenesulfonamide
• Synonyms: 3-chloro-4-cyanobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11212967
• PubChem SID: 164327129
• PubChem CID: 43164305

CALCULATED PROPERTIES

• Acid pKa: 9.393635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0393683
• LogD (pH = 7.4): 1.0355349
• Log P: 1.0394175
• Molar Refractivity: 48.7423 cm^3
• Polarizability: 19.440985 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.979

Product Information

• Purity: 95%