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

• ChemBase ID: 27705
• Molecular Formular: C15H14N2O3S2
• Molecular Mass: 334.41326
• Monoisotopic Mass: 334.04458432
• SMILES: S(=O)(=O)(Nc1ccc(cc1)OCC)c1ccc(N=C=S)cc1
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C15H14N2O3S2/c1-2-20-14-7-3-13(4-8-14)17-22(18,19)15-9-5-12(6-10-15)16-11-21/h3-10,17H,2H2,1H3
• InChIKey: ISOUCXWMHMWYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-4-isothiocyanatobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-4-isothiocyanatobenzenesulfonamide
• Synonyms: N-(4-Ethoxyphenyl)-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD09971970
• PubChem SID: 160991012
• PubChem CID: 25219005

CALCULATED PROPERTIES

• Acid pKa: 8.025272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6807265
• LogD (pH = 7.4): 3.6010888
• Log P: 3.681873
• Molar Refractivity: 91.1649 cm^3
• Polarizability: 35.24101 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false