[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate

C33H23Cl2F3O6S2 — CID 139990005

IUPAC[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate
SMILESCOc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3cccc(Cl)c3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H23Cl2F3O6S2/c1-43-24-12-18-27(19-13-24)46(44-35(40,41)42,26-16-10-23(11-17-26)33(36,37)38)28-20-14-25(15-21-28)45-30-9-5-8-29(34)31(30)32(39)22-6-3-2-4-7-22/h2-21H,1H3
InChIKeyBBJMKRRQWYSHCX-UHFFFAOYSA-N
MW707.58 g/mol
LogP6.86
Rot. Bonds10

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

[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate (PubChem CID 139990005) has the molecular formula C33H23Cl2F3O6S2 and a molecular weight of 707.58 g/mol. Its IUPAC name is [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate.

Molecular Properties

Compound Name[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate
PubChem CID139990005
Molecular FormulaC33H23Cl2F3O6S2
Molecular Weight707.58 g/mol
Exact Mass706.03
IUPAC Name[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate
SMILESCOc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3cccc(Cl)c3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H23Cl2F3O6S2/c1-43-24-12-18-27(19-13-24)46(44-35(40,41)42,26-16-10-23(11-17-26)33(36,37)38)28-20-14-25(15-21-28)45-30-9-5-8-29(34)31(30)32(39)22-6-3-2-4-7-22/h2-21H,1H3
InChIKeyBBJMKRRQWYSHCX-UHFFFAOYSA-N
XLogP6.86
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.58
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[2-Chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
CID 22619566
[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
CID 58537838
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
[[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-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)-lambda4-sulfanyl] methanesulfonate
CID 139989829
[[4-(2-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989838
[[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-(3-Benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 4-methylbenzenesulfonate
CID 139989845
[[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
[[4-(3-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2-(trifluoromethyl)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139989853

Frequently Asked Questions

What is the IUPAC name of [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
The IUPAC name of [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate (CID 139990005) is [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate.
What is the SMILES notation for [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
The canonical SMILES for [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate is COc1ccc(S(O[Cl+3]([O-])([O-])[O-])(c2ccc(Sc3cccc(Cl)c3C(=O)c3ccccc3)cc2)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
The InChIKey is BBJMKRRQWYSHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23Cl2F3O6S2/c1-43-24-12-18-27(19-13-24)46(44-35(40,41)42,26-16-10-23(11-17-26)33(36,37)38)28-20-14-25(15-21-28)45-30-9-5-8-29(34)31(30)32(39)22-6-3-2-4-7-22/h2-21H,1H3.
What are the key properties of [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate?
[[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate has a molecular weight of 707.58 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2-benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] perchlorate is sourced from PubChem (CID 139990005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).