4-{3,5-dimethyl-4-[(trichloroprop-2-enoyl)oxy]benzenesulfonyl}-2,6-dimethylphenyl 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 79241
• Molecular Formular: C22H16Cl6O6S
• Molecular Mass: 621.14184
• Monoisotopic Mass: 617.87987531
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)OC(=O)C(=C(Cl)Cl)Cl)C)c1cc(c(c(c1)C)OC(=O)C(=C(Cl)Cl)Cl)C
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)Oc1c(C)cc(cc1C)S(=O)(=O)c1cc(C)c(c(c1)C)OC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C22H16Cl6O6S/c1-9-5-13(6-10(2)17(9)33-21(29)15(23)19(25)26)35(31,32)14-7-11(3)18(12(4)8-14)34-22(30)16(24)20(27)28/h5-8H,1-4H3
• InChIKey: PVNKFODPTUEZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,5-dimethyl-4-[(trichloroprop-2-enoyl)oxy]benzenesulfonyl}-2,6-dimethylphenyl 2,3,3-trichloroprop-2-enoate
• IUPAC Traditional name: 4-{3,5-dimethyl-4-[(trichloroprop-2-enoyl)oxy]benzenesulfonyl}-2,6-dimethylphenyl 2,3,3-trichloroprop-2-enoate
• Synonyms: 4-({3,5-dimethyl-4-[(2,3,3-trichloroacryloyl)oxy]phenyl}sulphonyl)-2,6-dimethylphenyl 2,3,3-trichloroacrylate

Database IDs

• MDL Number: MFCD00111709
• PubChem SID: 162044004
• PubChem CID: 2774891

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.462102
• LogD (pH = 7.4): 8.462102
• Log P: 8.462102
• Molar Refractivity: 161.697 cm^3
• Polarizability: 54.955807 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false