1-chloro-4-(2-chloro-1,1,2-trifluoroethanesulfonyl)benzene

• ChemBase ID: 146513
• Molecular Formular: C8H5Cl2F3O2S
• Molecular Mass: 293.0903096
• Monoisotopic Mass: 291.93394042
• SMILES: c1cc(ccc1S(=O)(=O)C(C(F)Cl)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)C(C(Cl)F)(F)F
• InChI: InChI=1S/C8H5Cl2F3O2S/c9-5-1-3-6(4-2-5)16(14,15)8(12,13)7(10)11/h1-4,7H
• InChIKey: FLVTUGVCOUUNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(2-chloro-1,1,2-trifluoroethanesulfonyl)benzene
• IUPAC Traditional name: 1-chloro-4-(2-chloro-1,1,2-trifluoroethanesulfonyl)benzene
• Synonyms: 4-Chlorophenyl 2-chloro-1,1,2-trifluoroethyl sulfone; 2-氯-1,1,2-三氟乙基对氯磺酸酯

Database IDs

• CAS Number: 26574-59-4
• MDL Number: MFCD00000823
• PubChem SID: 162240708
• PubChem CID: 123418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.548611
• LogD (pH = 7.4): 3.548611
• Log P: 3.548611
• Molar Refractivity: 54.7142 cm^3
• Polarizability: 21.604288 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H5Cl2F3O2S