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

• ChemBase ID: 27690
• Molecular Formular: C14H12N2O3S2
• Molecular Mass: 320.38668
• Monoisotopic Mass: 320.02893425
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1OC
• InChI: InChI=1S/C14H12N2O3S2/c1-19-14-5-3-2-4-13(14)16-21(17,18)12-8-6-11(7-9-12)15-10-20/h2-9,16H,1H3
• InChIKey: UHVSRNDEYIWVSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971955
• PubChem SID: 160990997
• PubChem CID: 350987

CALCULATED PROPERTIES

• Acid pKa: 7.035512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3140311
• LogD (pH = 7.4): 2.9063601
• Log P: 3.3250651
• Molar Refractivity: 86.4163 cm^3
• Polarizability: 33.404114 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false