4-chloro-2-({5-chloro-2-[(2-chloroacetyl)oxy]phenyl}sulfanyl)phenyl 2-chloroacetate

• ChemBase ID: 78808
• Molecular Formular: C16H10Cl4O4S
• Molecular Mass: 440.1252
• Monoisotopic Mass: 437.90539052
• SMILES: S(c1c(ccc(c1)Cl)OC(=O)CCl)c1cc(ccc1OC(=O)CCl)Cl
• Canonical SMILES: ClCC(=O)Oc1ccc(cc1Sc1cc(Cl)ccc1OC(=O)CCl)Cl
• InChI: InChI=1S/C16H10Cl4O4S/c17-7-15(21)23-11-3-1-9(19)5-13(11)25-14-6-10(20)2-4-12(14)24-16(22)8-18/h1-6H,7-8H2
• InChIKey: MDYGDVMPYHVXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-({5-chloro-2-[(2-chloroacetyl)oxy]phenyl}sulfanyl)phenyl 2-chloroacetate
• IUPAC Traditional name: 4-chloro-2-({5-chloro-2-[(2-chloroacetyl)oxy]phenyl}sulfanyl)phenyl 2-chloroacetate
• Synonyms: 4-chloro-2-({5-chloro-2-[(2-chloroacetyl)oxy]phenyl}thio)phenyl 2-chloroacetate

Database IDs

• MDL Number: MFCD00096340
• PubChem SID: 162043571
• PubChem CID: 2774296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.659294
• LogD (pH = 7.4): 5.659294
• Log P: 5.659294
• Molar Refractivity: 100.1229 cm^3
• Polarizability: 39.41944 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false