[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C41H36F2O5S3 — CID 139989867

IUPAC[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(Sc3ccccc3C(=O)c3ccccc3)cc1)C(=O)C2
InChIInChI=1S/C41H36F2O5S3/c1-40(2)29-24-25-41(40,38(44)26-29)27-50(46,47)48-51(33-18-12-30(42)13-19-33,34-20-14-31(43)15-21-34)35-22-16-32(17-23-35)49-37-11-7-6-10-36(37)39(45)28-8-4-3-5-9-28/h3-23,29H,24-27H2,1-2H3
InChIKeyQJYSPMAEGMTKCC-UHFFFAOYSA-N
MW742.93 g/mol
LogP10.29
Rot. Bonds11

About [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139989867) has the molecular formula C41H36F2O5S3 and a molecular weight of 742.93 g/mol. Its IUPAC name is [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139989867
Molecular FormulaC41H36F2O5S3
Molecular Weight742.93 g/mol
Exact Mass742.17
IUPAC Name[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(Sc3ccccc3C(=O)c3ccccc3)cc1)C(=O)C2
InChIInChI=1S/C41H36F2O5S3/c1-40(2)29-24-25-41(40,38(44)26-29)27-50(46,47)48-51(33-18-12-30(42)13-19-33,34-20-14-31(43)15-21-34)35-22-16-32(17-23-35)49-37-11-7-6-10-36(37)39(45)28-8-4-3-5-9-28/h3-23,29H,24-27H2,1-2H3
InChIKeyQJYSPMAEGMTKCC-UHFFFAOYSA-N
XLogP10.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139989867) is [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OS(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(Sc3ccccc3C(=O)c3ccccc3)cc1)C(=O)C2.
What is the InChIKey of [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is QJYSPMAEGMTKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F2O5S3/c1-40(2)29-24-25-41(40,38(44)26-29)27-50(46,47)48-51(33-18-12-30(42)13-19-33,34-20-14-31(43)15-21-34)35-22-16-32(17-23-35)49-37-11-7-6-10-36(37)39(45)28-8-4-3-5-9-28/h3-23,29H,24-27H2,1-2H3.
What are the key properties of [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 742.93 g/mol, XLogP of 10.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoylphenyl)sulfanylphenyl]-bis(4-fluorophenyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139989867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).