(Z)-N-(benzenesulfonyl)-2,2,2-trifluoroethenecarbonimidoyl chloride

• ChemBase ID: 273079
• Molecular Formular: C8H5ClF3NO2S
• Molecular Mass: 271.6440096
• Monoisotopic Mass: 270.96816175
• SMILES: S(=O)(=O)(/N=C(/C(F)(F)F)\Cl)c1ccccc1
• Canonical SMILES: Cl/C(=N\S(=O)(=O)c1ccccc1)/C(F)(F)F
• InChI: InChI=1S/C8H5ClF3NO2S/c9-7(8(10,11)12)13-16(14,15)6-4-2-1-3-5-6/h1-5H/b13-7-
• InChIKey: OHGCUODTFLYDEK-QPEQYQDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-(benzenesulfonyl)-2,2,2-trifluoroethenecarbonimidoyl chloride
• IUPAC Traditional name: (Z)-N-(benzenesulfonyl)-2,2,2-trifluoroethenecarbonimidoyl chloride
• Synonyms: N-(benzenesulfonyl)-2,2,2-trifluoroethanecarbonimidoyl chloride

Database IDs

• MDL Number: MFCD18483256
• PubChem SID: 164328989
• PubChem CID: 11288741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.601044
• LogD (pH = 7.4): 2.601044
• Log P: 2.601044
• Molar Refractivity: 52.6854 cm^3
• Polarizability: 20.393028 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%