4-chloro-2-{[5-chloro-2-(2,6-dichlorobenzoyloxy)phenyl]sulfanyl}phenyl 2,6-dichlorobenzoate

• ChemBase ID: 78807
• Molecular Formular: C26H12Cl6O4S
• Molecular Mass: 633.15408
• Monoisotopic Mass: 629.85874594
• SMILES: S(c1c(ccc(c1)Cl)OC(=O)c1c(cccc1Cl)Cl)c1cc(ccc1OC(=O)c1c(cccc1Cl)Cl)Cl
• Canonical SMILES: O=C(c1c(Cl)cccc1Cl)Oc1ccc(cc1Sc1cc(Cl)ccc1OC(=O)c1c(Cl)cccc1Cl)Cl
• InChI: InChI=1S/C26H12Cl6O4S/c27-13-7-9-19(35-25(33)23-15(29)3-1-4-16(23)30)21(11-13)37-22-12-14(28)8-10-20(22)36-26(34)24-17(31)5-2-6-18(24)32/h1-12H
• InChIKey: YSANEKFHZYZNII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{[5-chloro-2-(2,6-dichlorobenzoyloxy)phenyl]sulfanyl}phenyl 2,6-dichlorobenzoate
• IUPAC Traditional name: 4-chloro-2-{[5-chloro-2-(2,6-dichlorobenzoyloxy)phenyl]sulfanyl}phenyl 2,6-dichlorobenzoate
• Synonyms: 4-chloro-2-({5-chloro-2-[(2,6-dichlorobenzoyl)oxy]phenyl}thio)phenyl 2,6-dichlorobenzoate

Database IDs

• MDL Number: MFCD00116260
• PubChem SID: 162043570
• PubChem CID: 2774295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 11.109134
• LogD (pH = 7.4): 11.109134
• Log P: 11.109134
• Molar Refractivity: 151.1767 cm^3
• Polarizability: 58.728386 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false