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

C35H29F3O5S3 — CID 139989890

IUPAC[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3cccc(C)c3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C35H29F3O5S3/c1-24-10-9-14-31(33(24)34(39)25-11-5-4-6-12-25)44-27-18-22-29(23-19-27)46(43-45(3,40)41,28-20-16-26(42-2)17-21-28)32-15-8-7-13-30(32)35(36,37)38/h4-23H,1-3H3
InChIKeyBDCOAGXBHLJSIQ-UHFFFAOYSA-N
MW682.81 g/mol
LogP9.58
Rot. Bonds10

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

[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate (PubChem CID 139989890) has the molecular formula C35H29F3O5S3 and a molecular weight of 682.81 g/mol. Its IUPAC name is [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate.

Molecular Properties

Compound Name[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
PubChem CID139989890
Molecular FormulaC35H29F3O5S3
Molecular Weight682.81 g/mol
Exact Mass682.11
IUPAC Name[[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate
SMILESCOc1ccc(S(OS(C)(=O)=O)(c2ccc(Sc3cccc(C)c3C(=O)c3ccccc3)cc2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C35H29F3O5S3/c1-24-10-9-14-31(33(24)34(39)25-11-5-4-6-12-25)44-27-18-22-29(23-19-27)46(43-45(3,40)41,28-20-16-26(42-2)17-21-28)32-15-8-7-13-30(32)35(36,37)38/h4-23H,1-3H3
InChIKeyBDCOAGXBHLJSIQ-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-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate with MolForge

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Related Compounds

9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
[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
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;4-(trifluoromethyl)benzenesulfonate
CID 88041062
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;trifluoromethanesulfonate
CID 88041169
Bis(4-methoxyphenyl)-(4-methylbenzoyl)sulfanium;2-(trifluoromethyl)benzenesulfonate
CID 88041244
[[4-(2-Benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989814
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989819
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989820
[[4-(3-Benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989821

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The IUPAC name of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate (CID 139989890) is [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate.
What is the SMILES notation for [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
The canonical SMILES for [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate is COc1ccc(S(OS(C)(=O)=O)(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] methanesulfonate?
The InChIKey is BDCOAGXBHLJSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3O5S3/c1-24-10-9-14-31(33(24)34(39)25-11-5-4-6-12-25)44-27-18-22-29(23-19-27)46(43-45(3,40)41,28-20-16-26(42-2)17-21-28)32-15-8-7-13-30(32)35(36,37)38/h4-23H,1-3H3.
What are the key properties of [[4-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate?
[[4-(2-benzoyl-3-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-(2-benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-λ4-sulfanyl] methanesulfonate is sourced from PubChem (CID 139989890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).