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

C40H31F3O5S3 — CID 139989838

IUPAC[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C40H31F3O5S3/c1-28-16-22-34(23-17-28)51(45,46)48-50(32-24-18-30(47-2)19-25-32,38-15-9-7-13-36(38)40(41,42)43)33-26-20-31(21-27-33)49-37-14-8-6-12-35(37)39(44)29-10-4-3-5-11-29/h3-27H,1-2H3
InChIKeyPZAWMMXAFUVSHZ-UHFFFAOYSA-N
MW744.88 g/mol
LogP11.01
Rot. Bonds11

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

[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139989838) has the molecular formula C40H31F3O5S3 and a molecular weight of 744.88 g/mol. Its IUPAC name is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139989838
Molecular FormulaC40H31F3O5S3
Molecular Weight744.88 g/mol
Exact Mass744.13
IUPAC Name[[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C40H31F3O5S3/c1-28-16-22-34(23-17-28)51(45,46)48-50(32-24-18-30(47-2)19-25-32,38-15-9-7-13-36(38)40(41,42)43)33-26-20-31(21-27-33)49-37-14-8-6-12-35(37)39(44)29-10-4-3-5-11-29/h3-27H,1-2H3
InChIKeyPZAWMMXAFUVSHZ-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-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4,4-Bis(benzenesulfonyl)-4-fluoro-1-(4-methoxyphenyl)-3-phenylbutan-1-one
CID 135060809
4,4-Bis(benzenesulfonyl)-4-fluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 135061404
2-(Benzenesulfonyl)-2-(4-methoxyphenyl)sulfanyl-1-phenylethanone
CID 163366181
Bis(4-methoxyphenyl)-(4-methylphenyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22389865
(9-Oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23034972
Bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23054138

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139989838) is [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is COc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is PZAWMMXAFUVSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F3O5S3/c1-28-16-22-34(23-17-28)51(45,46)48-50(32-24-18-30(47-2)19-25-32,38-15-9-7-13-36(38)40(41,42)43)33-26-20-31(21-27-33)49-37-14-8-6-12-35(37)39(44)29-10-4-3-5-11-29/h3-27H,1-2H3.
What are the key properties of [[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
[[4-(2-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-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139989838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).