1,4-dichloro-2-(2,5-dichloro-4-methanesulfonylphenyl)-5-methanesulfonylbenzene

• ChemBase ID: 5991
• Molecular Formular: C14H10Cl4O4S2
• Molecular Mass: 448.1688
• Monoisotopic Mass: 445.87746152
• SMILES: c1(c(Cl)cc(c(Cl)c1)S(=O)(=O)C)c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C
• Canonical SMILES: Clc1cc(c(cc1c1cc(Cl)c(cc1Cl)S(=O)(=O)C)Cl)S(=O)(=O)C
• InChI: InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3
• InChIKey: RDBKPLOYRMCFIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-(2,5-dichloro-4-methanesulfonylphenyl)-5-methanesulfonylbenzene
• IUPAC Traditional name: bmstbp
• Synonyms: 4,4'-BIS([H]METHYLSULFONYL)-2,2',5,5'-TETRACHLOROBIPHENYL

Database IDs

• PubChem SID: 160969416; 99444844
• PubChem CID: 115069

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.295124
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.717267
• LogD (pH = 7.4): 3.717267
• Log P: 3.717267
• Molar Refractivity: 98.4206 cm^3
• Polarizability: 40.95464 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.37
• LOG S: -5.98
• Solubility (Water): 4.66e-04 g/l

DETAILS

DrugBank - DB08373

Drug information: experimental