[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

C40H31F3O5S3 — CID 139989920

IUPAC[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C40H31F3O5S3/c1-28-15-21-36(22-16-28)51(45,46)48-50(34-23-17-31(47-2)18-24-34,38-14-7-6-13-37(38)40(41,42)43)35-25-19-32(20-26-35)49-33-12-8-11-30(27-33)39(44)29-9-4-3-5-10-29/h3-27H,1-2H3
InChIKeyNFAOHJZAFVIBJX-UHFFFAOYSA-N
MW744.88 g/mol
LogP11.01
Rot. Bonds11

About [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate

[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139989920) has the molecular formula C40H31F3O5S3 and a molecular weight of 744.88 g/mol. Its IUPAC name is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139989920
Molecular FormulaC40H31F3O5S3
Molecular Weight744.88 g/mol
Exact Mass744.13
IUPAC Name[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C40H31F3O5S3/c1-28-15-21-36(22-16-28)51(45,46)48-50(34-23-17-31(47-2)18-24-34,38-14-7-6-13-37(38)40(41,42)43)35-25-19-32(20-26-35)49-33-12-8-11-30(27-33)39(44)29-9-4-3-5-10-29/h3-27H,1-2H3
InChIKeyNFAOHJZAFVIBJX-UHFFFAOYSA-N
XLogP11.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.88
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(4-benzoylphenyl)-(4-methoxyphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-methylphenyl)-(4-phenylsulfanylphenyl)sulfanium;(4-benzoylphenyl)-(4-phenylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;(4-methoxyphenyl)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;tetrahexafluorophosphate
CID 162126913
[bis(4-fluorophenyl)-(4-methoxyphenyl)-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 139997928
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
[2-(3-benzoylphenyl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 12805123
(4-methoxyphenyl)-[3-[4-(4-methylphenoxy)benzoyl]phenyl]methanone
CID 58399730
[4-[4-[3-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[3-[4-(4-methylphenoxy)benzoyl]phenyl]methanone;(4-methoxyphenyl)-[4-[4-(4-methylphenoxy)benzoyl]phenyl]methanone
CID 160674185
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
[[4-(3-benzoyl-4-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] perchlorate
CID 139989886
phenyl-[4-phenylsulfanyl-3-(trifluoromethyl)phenyl]methanone
CID 135016547
[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 178004081
[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819
[4-(4-methoxyphenyl)sulfanyl-2-methylsulfanylphenyl]-phenylmethanone
CID 174960866

Frequently Asked Questions

What is the IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139989920) is [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is COc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is NFAOHJZAFVIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F3O5S3/c1-28-15-21-36(22-16-28)51(45,46)48-50(34-23-17-31(47-2)18-24-34,38-14-7-6-13-37(38)40(41,42)43)35-25-19-32(20-26-35)49-33-12-8-11-30(27-33)39(44)29-9-4-3-5-10-29/h3-27H,1-2H3.
What are the key properties of [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
[[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 744.88 g/mol, XLogP of 11.01, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139989920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).