4-isothiocyanato-N-(2-methylphenyl)benzene-1-sulfonamide

• ChemBase ID: 27689
• Molecular Formular: C14H12N2O2S2
• Molecular Mass: 304.38728
• Monoisotopic Mass: 304.03401963
• SMILES: S(=O)(=O)(Nc1c(C)cccc1)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1C
• InChI: InChI=1S/C14H12N2O2S2/c1-11-4-2-3-5-14(11)16-20(17,18)13-8-6-12(7-9-13)15-10-19/h2-9,16H,1H3
• InChIKey: VAALPGNGGFUCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-(2-methylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N-(2-methylphenyl)benzenesulfonamide
• Synonyms: 4-Isothiocyanato-N-(2-methylphenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD09971954
• PubChem SID: 160990996
• PubChem CID: 25218991

CALCULATED PROPERTIES

• Acid pKa: 7.872061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9945276
• LogD (pH = 7.4): 3.8863375
• Log P: 3.9961576
• Molar Refractivity: 84.9943 cm^3
• Polarizability: 32.64416 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