N-(3,5-dichlorophenyl)-4-isothiocyanatobenzene-1-sulfonamide

• ChemBase ID: 27691
• Molecular Formular: C13H8Cl2N2O2S2
• Molecular Mass: 359.25082
• Monoisotopic Mass: 357.94042487
• SMILES: S(=O)(=O)(Nc1cc(cc(c1)Cl)Cl)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C13H8Cl2N2O2S2/c14-9-5-10(15)7-12(6-9)17-21(18,19)13-3-1-11(2-4-13)16-8-20/h1-7,17H
• InChIKey: QMLVODBGPSLHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichlorophenyl)-4-isothiocyanatobenzene-1-sulfonamide
• IUPAC Traditional name: N-(3,5-dichlorophenyl)-4-isothiocyanatobenzenesulfonamide
• Synonyms: N-(3,5-Dichlorophenyl)-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD09971956
• PubChem SID: 160990998
• PubChem CID: 25218992

CALCULATED PROPERTIES

• Acid pKa: 7.593742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6877384
• LogD (pH = 7.4): 4.5065503
• Log P: 4.6908255
• Molar Refractivity: 89.5627 cm^3
• Polarizability: 34.67029 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