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

• ChemBase ID: 277558
• Molecular Formular: C8H3ClF3NO2S
• Molecular Mass: 269.6281296
• Monoisotopic Mass: 268.95251168
• SMILES: S(=O)(=O)(c1c(C#N)cc(C(F)(F)F)cc1)Cl
• Canonical SMILES: N#Cc1cc(ccc1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO2S/c9-16(14,15)7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
• InChIKey: MITFCFJALKLPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-4-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-cyano-4-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 2-cyano-4-(trifluoromethyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16093679
• PubChem SID: 164333468
• PubChem CID: 54594666

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: 19.725655 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%