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

C34H27F3O5S3 — CID 139989923

IUPAC[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H27F3O5S3/c1-41-26-14-20-29(21-15-26)45(42-44(2,39)40,28-18-12-25(13-19-28)34(35,36)37)30-22-16-27(17-23-30)43-32-11-7-6-10-31(32)33(38)24-8-4-3-5-9-24/h3-23H,1-2H3
InChIKeyQDYGABQOSPXSLY-UHFFFAOYSA-N
MW668.78 g/mol
LogP9.27
Rot. Bonds10

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

[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate (PubChem CID 139989923) has the molecular formula C34H27F3O5S3 and a molecular weight of 668.78 g/mol. Its IUPAC name is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
PubChem CID139989923
Molecular FormulaC34H27F3O5S3
Molecular Weight668.78 g/mol
Exact Mass668.10
IUPAC Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H27F3O5S3/c1-41-26-14-20-29(21-15-26)45(42-44(2,39)40,28-18-12-25(13-19-28)34(35,36)37)30-22-16-27(17-23-30)43-32-11-7-6-10-31(32)33(38)24-8-4-3-5-9-24/h3-23H,1-2H3
InChIKeyQDYGABQOSPXSLY-UHFFFAOYSA-N
XLogP9.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(E)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934099
(Z)-3-(4-Methoxyphenyl)-1-(4-(methylsulfonyl)phenyl)-2-phenylprop-2-en-1-one
CID 46934100
1-[4-[(E)-3,3,3-trifluoro-1-(4-methoxyphenyl)sulfonylprop-1-enyl]phenyl]ethanone
CID 168271698
1-[2-[4-(4-Methoxyphenyl)phenyl]sulfonylphenyl]-2-methylsulfonylethanone
CID 145975902
1-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]-2-methylsulfonylethanone
CID 145976989
3-[(4-Methoxyphenyl)sulfonyl]-1,3-diphenylpropan-1-one
CID 3253529
2-(Benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone
CID 163366181
(9-Oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23034972
Bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate
CID 23054278
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 57737974
[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

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate (CID 139989923) is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate is COc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The InChIKey is QDYGABQOSPXSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3O5S3/c1-41-26-14-20-29(21-15-26)45(42-44(2,39)40,28-18-12-25(13-19-28)34(35,36)37)30-22-16-27(17-23-30)43-32-11-7-6-10-31(32)33(38)24-8-4-3-5-9-24/h3-23H,1-2H3.
What are the key properties of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate has a molecular weight of 668.78 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 139989923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).