[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C42H35F5O6S3 — CID 139989905

IUPAC[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-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(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C42H35F5O6S3/c1-41(2)26-21-22-42(41,33(48)23-26)24-55(50,51)53-56(29-17-13-27(52-3)14-18-29,40-37(46)35(44)34(43)36(45)38(40)47)30-19-15-28(16-20-30)54-32-12-8-7-11-31(32)39(49)25-9-5-4-6-10-25/h4-20,26H,21-24H2,1-3H3
InChIKeyLQNCCXJNGVLXOL-UHFFFAOYSA-N
MW826.93 g/mol
LogP10.71
Rot. Bonds12

About [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139989905) has the molecular formula C42H35F5O6S3 and a molecular weight of 826.93 g/mol. Its IUPAC name is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139989905
Molecular FormulaC42H35F5O6S3
Molecular Weight826.93 g/mol
Exact Mass826.15
IUPAC Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-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(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C42H35F5O6S3/c1-41(2)26-21-22-42(41,33(48)23-26)24-55(50,51)53-56(29-17-13-27(52-3)14-18-29,40-37(46)35(44)34(43)36(45)38(40)47)30-19-15-28(16-20-30)54-32-12-8-7-11-31(32)39(49)25-9-5-4-6-10-25/h4-20,26H,21-24H2,1-3H3
InChIKeyLQNCCXJNGVLXOL-UHFFFAOYSA-N
XLogP10.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.93
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate with MolForge

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Related Compounds

[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[[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

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139989905) is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-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(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is LQNCCXJNGVLXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F5O6S3/c1-41(2)26-21-22-42(41,33(48)23-26)24-55(50,51)53-56(29-17-13-27(52-3)14-18-29,40-37(46)35(44)34(43)36(45)38(40)47)30-19-15-28(16-20-30)54-32-12-8-7-11-31(32)39(49)25-9-5-4-6-10-25/h4-20,26H,21-24H2,1-3H3.
What are the key properties of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 826.93 g/mol, XLogP of 10.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139989905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).