4-cyano-3-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 252552
• Molecular Formular: C8H3ClF3NO2S
• Molecular Mass: 269.6281296
• Monoisotopic Mass: 268.95251168
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(C#N)cc1)Cl
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H3ClF3NO2S/c9-16(14,15)6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
• InChIKey: YKHLEJBYHQQAMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-3-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 4-cyano-3-(trifluoromethyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16041567
• PubChem SID: 164308462
• PubChem CID: 54592428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6534934
• LogD (pH = 7.4): 2.6534934
• Log P: 2.6534934
• Molar Refractivity: 51.9475 cm^3
• Polarizability: 19.72354 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%