4-{4-[(trichloroprop-2-enoyl)oxy]benzenesulfonyl}phenyl 2,3,3-trichloroprop-2-enoate

• ChemBase ID: 79242
• Molecular Formular: C18H8Cl6O6S
• Molecular Mass: 565.03552
• Monoisotopic Mass: 561.81727506
• SMILES: S(=O)(=O)(c1ccc(cc1)OC(=O)C(=C(Cl)Cl)Cl)c1ccc(cc1)OC(=O)C(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(C(=C(Cl)Cl)Cl)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C18H8Cl6O6S/c19-13(15(21)22)17(25)29-9-1-5-11(6-2-9)31(27,28)12-7-3-10(4-8-12)30-18(26)14(20)16(23)24/h1-8H
• InChIKey: HXYPMMAPDRFFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00111412
• PubChem SID: 162044005
• PubChem CID: 2774892

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4084163
• LogD (pH = 7.4): 6.4084163
• Log P: 6.4084163
• Molar Refractivity: 141.5322 cm^3
• Polarizability: 47.980213 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false