[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C43H38ClF3O6S3 — CID 139989855

About [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139989855) has the molecular formula C43H38ClF3O6S3 and a molecular weight of 839.42 g/mol. Its IUPAC name is [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 139989855
• Molecular Formula: C43H38ClF3O6S3
• Molecular Weight: 839.42 g/mol
• Exact Mass: 838.15
• IUPAC Name: [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: COc1ccc(S(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)(c2ccc(Sc3cccc(Cl)c3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C43H38ClF3O6S3/c1-41(2)30-24-25-42(41,38(48)26-30)27-55(50,51)53-56(34-20-14-31(52-3)15-21-34,33-18-12-29(13-19-33)43(45,46)47)35-22-16-32(17-23-35)54-37-11-7-10-36(44)39(37)40(49)28-8-5-4-6-9-28/h4-23,30H,24-27H2,1-3H3
• InChIKey: HJLMJPZNFKIISX-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 86.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.42
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The IUPAC name of [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139989855) is [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

What is the SMILES notation for [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The canonical SMILES for [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is COc1ccc(S(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)(c2ccc(Sc3cccc(Cl)c3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The InChIKey is HJLMJPZNFKIISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38ClF3O6S3/c1-41(2)30-24-25-42(41,38(48)26-30)27-55(50,51)53-56(34-20-14-31(52-3)15-21-34,33-18-12-29(13-19-33)43(45,46)47)35-22-16-32(17-23-35)54-37-11-7-10-36(44)39(37)40(49)28-8-5-4-6-9-28/h4-23,30H,24-27H2,1-3H3.

What are the key properties of [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 839.42 g/mol, XLogP of 11.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139989855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).