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

• ChemBase ID: 27694
• Molecular Formular: C15H14N2O2S2
• Molecular Mass: 318.41386
• Monoisotopic Mass: 318.0496697
• SMILES: S(=O)(=O)(c1ccc(N=C=S)cc1)NCCc1ccccc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
• InChI: InChI=1S/C15H14N2O2S2/c18-21(19,15-8-6-14(7-9-15)16-12-20)17-11-10-13-4-2-1-3-5-13/h1-9,17H,10-11H2
• InChIKey: UOFBUEDYWWDJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971959
• PubChem SID: 160991001
• PubChem CID: 25218994

CALCULATED PROPERTIES

• Acid pKa: 10.046302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8379009
• LogD (pH = 7.4): 3.8370445
• Log P: 3.837912
• Molar Refractivity: 89.5431 cm^3
• Polarizability: 34.56897 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false