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

• ChemBase ID: 241619
• Molecular Formular: C7H3ClF3NO4S
• Molecular Mass: 289.6162296
• Monoisotopic Mass: 288.94234092
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cc([N+](=O)[O-])cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClF3NO4S/c8-17(15,16)6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
• InChIKey: ICROHEDUOASYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12143771
• PubChem SID: 164297529
• PubChem CID: 10803404

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7373815
• LogD (pH = 7.4): 2.7373815
• Log P: 2.7373815
• Molar Refractivity: 53.5506 cm^3
• Polarizability: 20.03393 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.796

Product Information

• Purity: 95%