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

C40H30ClF3O5S3 — CID 139989845

IUPAC[[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3ccc(Cl)c(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H30ClF3O5S3/c1-27-8-17-36(18-9-27)52(46,47)49-51(34-21-12-30(48-2)13-22-34,33-19-10-29(11-20-33)40(42,43)44)35-23-14-31(15-24-35)50-32-16-25-38(41)37(26-32)39(45)28-6-4-3-5-7-28/h3-26H,1-2H3
InChIKeyXIDFAWLJMYJQMG-UHFFFAOYSA-N
MW779.32 g/mol
LogP11.66
Rot. Bonds11

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

[[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 139989845) has the molecular formula C40H30ClF3O5S3 and a molecular weight of 779.32 g/mol. Its IUPAC name is [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID139989845
Molecular FormulaC40H30ClF3O5S3
Molecular Weight779.32 g/mol
Exact Mass778.09
IUPAC Name[[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3ccc(Cl)c(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H30ClF3O5S3/c1-27-8-17-36(18-9-27)52(46,47)49-51(34-21-12-30(48-2)13-22-34,33-19-10-29(11-20-33)40(42,43)44)35-23-14-31(15-24-35)50-32-16-25-38(41)37(26-32)39(45)28-6-4-3-5-7-28/h3-26H,1-2H3
InChIKeyXIDFAWLJMYJQMG-UHFFFAOYSA-N
XLogP11.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.32
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
[4-(4-Benzoyl-2-chlorophenyl)sulfanylphenyl] trifluoromethanesulfonate;1-chloro-4-(4-chlorophenyl)sulfanylbenzene
CID 135281201
[[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-(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
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] methanesulfonate
CID 139989822
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989828
[[4-(3-Benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139989835
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989838
[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium tetrafluoroborate
CID 139989841
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989844
[[4-(2-Benzoyl-3-fluorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989848
[[4-(2-Benzoyl-3-methylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] perchlorate
CID 139989850

Frequently Asked Questions

What is the IUPAC name of [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 139989845) is [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is COc1ccc(S(OS(=O)(=O)c2ccc(C)cc2)(c2ccc(Sc3ccc(Cl)c(C(=O)c4ccccc4)c3)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is XIDFAWLJMYJQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30ClF3O5S3/c1-27-8-17-36(18-9-27)52(46,47)49-51(34-21-12-30(48-2)13-22-34,33-19-10-29(11-20-33)40(42,43)44)35-23-14-31(15-24-35)50-32-16-25-38(41)37(26-32)39(45)28-6-4-3-5-7-28/h3-26H,1-2H3.
What are the key properties of [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate?
[[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 779.32 g/mol, XLogP of 11.66, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(3-benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139989845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).