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

C44H41F3O6S3 — CID 139989911

IUPAC[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)(c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C44H41F3O6S3/c1-29-14-17-34(27-37(29)41(49)30-10-6-5-7-11-30)54-33-18-22-36(23-19-33)56(35-20-15-32(52-4)16-21-35,39-13-9-8-12-38(39)44(45,46)47)53-55(50,51)28-43-25-24-31(26-40(43)48)42(43,2)3/h5-23,27,31H,24-26,28H2,1-4H3
InChIKeyVQCPVNOJKCWWMS-UHFFFAOYSA-N
MW819.00 g/mol
LogP11.34
Rot. Bonds12

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

[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139989911) has the molecular formula C44H41F3O6S3 and a molecular weight of 819.00 g/mol. Its IUPAC name is [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139989911
Molecular FormulaC44H41F3O6S3
Molecular Weight819.00 g/mol
Exact Mass818.20
IUPAC Name[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)(c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C44H41F3O6S3/c1-29-14-17-34(27-37(29)41(49)30-10-6-5-7-11-30)54-33-18-22-36(23-19-33)56(35-20-15-32(52-4)16-21-35,39-13-9-8-12-38(39)44(45,46)47)53-55(50,51)28-43-25-24-31(26-40(43)48)42(43,2)3/h5-23,27,31H,24-26,28H2,1-4H3
InChIKeyVQCPVNOJKCWWMS-UHFFFAOYSA-N
XLogP11.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.00
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[[4-(2-Benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989814
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989820
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] methanesulfonate
CID 139989822
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989828
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] methanesulfonate
CID 139989829
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989830
[[4-(3-Benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989835
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989838
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989844
[[4-(2-Benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989848
[[4-(2-Benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] perchlorate
CID 139989850

Frequently Asked Questions

What is the IUPAC name of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139989911) is [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(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(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is VQCPVNOJKCWWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F3O6S3/c1-29-14-17-34(27-37(29)41(49)30-10-6-5-7-11-30)54-33-18-22-36(23-19-33)56(35-20-15-32(52-4)16-21-35,39-13-9-8-12-38(39)44(45,46)47)53-55(50,51)28-43-25-24-31(26-40(43)48)42(43,2)3/h5-23,27,31H,24-26,28H2,1-4H3.
What are the key properties of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 819.00 g/mol, XLogP of 11.34, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139989911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).