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

C41H33F3O5S3 — CID 139989896

IUPAC[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(C)c3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C41H33F3O5S3/c1-28-16-22-35(23-17-28)52(46,47)49-51(33-24-18-31(48-3)19-25-33,38-15-8-7-13-36(38)41(42,43)44)34-26-20-32(21-27-34)50-37-14-9-10-29(2)39(37)40(45)30-11-5-4-6-12-30/h4-27H,1-3H3
InChIKeyONTDXCAHXSXYFR-UHFFFAOYSA-N
MW758.90 g/mol
LogP11.32
Rot. Bonds11

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

[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139989896) has the molecular formula C41H33F3O5S3 and a molecular weight of 758.90 g/mol. Its IUPAC name is [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139989896
Molecular FormulaC41H33F3O5S3
Molecular Weight758.90 g/mol
Exact Mass758.14
IUPAC Name[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(C)c3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C41H33F3O5S3/c1-28-16-22-35(23-17-28)52(46,47)49-51(33-24-18-31(48-3)19-25-33,38-15-8-7-13-36(38)41(42,43)44)34-26-20-32(21-27-34)50-37-14-9-10-29(2)39(37)40(45)30-11-5-4-6-12-30/h4-27H,1-3H3
InChIKeyONTDXCAHXSXYFR-UHFFFAOYSA-N
XLogP11.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.90
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(9-Oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23034972
1-(4-Tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
CID 54238587
[5-Fluoro-2-[(4-methoxyphenyl)sulfonylmethyl]phenyl]-phenylmethanone
CID 58477563
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-[4-methyl-3-[3-(trioxidanylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]butyl]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58769498
3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]benzenesulfonic acid
CID 58795298
1-[4-[2-Fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
CID 58969639
[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]-2-methylphenyl]-[3-(trioxidanylsulfanyl)phenyl]methanone
CID 59228894
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
[Bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87537260
[Bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 87537532
[(9-Oxoxanthen-2-yl)-diphenyl-lambda4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87537637

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139989896) is [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is COc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3cccc(C)c3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is ONTDXCAHXSXYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F3O5S3/c1-28-16-22-35(23-17-28)52(46,47)49-51(33-24-18-31(48-3)19-25-33,38-15-8-7-13-36(38)41(42,43)44)34-26-20-32(21-27-34)50-37-14-9-10-29(2)39(37)40(45)30-11-5-4-6-12-30/h4-27H,1-3H3.
What are the key properties of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 758.90 g/mol, XLogP of 11.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139989896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).