N-(4-chlorophenyl)-4-isothiocyanatobenzene-1-sulfonamide

• ChemBase ID: 27688
• Molecular Formular: C13H9ClN2O2S2
• Molecular Mass: 324.80576
• Monoisotopic Mass: 323.97939722
• SMILES: S(=O)(=O)(Nc1ccc(Cl)cc1)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClN2O2S2/c14-10-1-3-12(4-2-10)16-20(17,18)13-7-5-11(6-8-13)15-9-19/h1-8,16H
• InChIKey: NKHRHRCJMUYSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4-isothiocyanatobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-chlorophenyl)-4-isothiocyanatobenzenesulfonamide
• Synonyms: N-(4-Chlorophenyl)-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD09971953
• PubChem SID: 160990995
• PubChem CID: 25218990

CALCULATED PROPERTIES

• Acid pKa: 7.8072133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.084889
• LogD (pH = 7.4): 3.962254
• Log P: 4.086781
• Molar Refractivity: 84.7579 cm^3
• Polarizability: 32.75077 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false