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

C35H29F3O5S3 — CID 139989968

IUPAC[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C35H29F3O5S3/c1-24-13-16-28(23-31(24)34(39)25-9-5-4-6-10-25)44-27-17-21-30(22-18-27)46(43-45(3,40)41,29-19-14-26(42-2)15-20-29)33-12-8-7-11-32(33)35(36,37)38/h4-23H,1-3H3
InChIKeyKGPQFNSWSZCKCC-UHFFFAOYSA-N
MW682.81 g/mol
LogP9.58
Rot. Bonds10

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

[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate (PubChem CID 139989968) has the molecular formula C35H29F3O5S3 and a molecular weight of 682.81 g/mol. Its IUPAC name is [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
PubChem CID139989968
Molecular FormulaC35H29F3O5S3
Molecular Weight682.81 g/mol
Exact Mass682.11
IUPAC Name[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C35H29F3O5S3/c1-24-13-16-28(23-31(24)34(39)25-9-5-4-6-10-25)44-27-17-21-30(22-18-27)46(43-45(3,40)41,29-19-14-26(42-2)15-20-29)33-12-8-7-11-32(33)35(36,37)38/h4-23H,1-3H3
InChIKeyKGPQFNSWSZCKCC-UHFFFAOYSA-N
XLogP9.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(9-Oxoxanthen-2-yl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23034972
Bis(4-methylphenyl)-(9-oxoxanthen-2-yl)sulfanium;trifluoromethanesulfonate
CID 23054278
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
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-fluorophenyl)-[4-[4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]sulfanium
CID 87292456
[Bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 87537532
[(9-Oxoxanthen-2-yl)-diphenyl-lambda4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87537637
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;4-(trifluoromethyl)benzenesulfonate
CID 88041062

Frequently Asked Questions

What is the IUPAC name of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate (CID 139989968) is [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate is COc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3ccc(C)c(C(=O)c4ccccc4)c3)cc2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The InChIKey is KGPQFNSWSZCKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3O5S3/c1-24-13-16-28(23-31(24)34(39)25-9-5-4-6-10-25)44-27-17-21-30(22-18-27)46(43-45(3,40)41,29-19-14-26(42-2)15-20-29)33-12-8-7-11-32(33)35(36,37)38/h4-23H,1-3H3.
What are the key properties of [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
[[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate has a molecular weight of 682.81 g/mol, XLogP of 9.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3-benzoyl-4-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 139989968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).