4-methyl-3-(2,2,2-trichloroethyl)phenyl 4-chlorobenzene-1-sulfonate

• ChemBase ID: 81139
• Molecular Formular: C15H12Cl4O3S
• Molecular Mass: 414.13098
• Monoisotopic Mass: 411.92612596
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Oc1cc(c(cc1)C)CC(Cl)(Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)Oc1ccc(c(c1)CC(Cl)(Cl)Cl)C
• InChI: InChI=1S/C15H12Cl4O3S/c1-10-2-5-13(8-11(10)9-15(17,18)19)22-23(20,21)14-6-3-12(16)4-7-14/h2-8H,9H2,1H3
• InChIKey: VYGIKNBSWNXFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2,2,2-trichloroethyl)phenyl 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: 4-methyl-3-(2,2,2-trichloroethyl)phenyl 4-chlorobenzenesulfonate
• Synonyms: 4-methyl-3-(2,2,2-trichloroethyl)phenyl 4-chlorobenzenesulphonate

Database IDs

• MDL Number: MFCD01935191
• PubChem SID: 162068258
• PubChem CID: 2776975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0757494
• LogD (pH = 7.4): 6.0757494
• Log P: 6.0757494
• Molar Refractivity: 95.7163 cm^3
• Polarizability: 37.63902 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false