[4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium

C32H22ClF2O2S2+ — CID 22619566

IUPAC[4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
SMILESCOc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C32H22ClF2O2S2/c1-37-25-9-2-21(3-10-25)32(36)22-4-19-31(30(33)20-22)38-26-11-17-29(18-12-26)39(27-13-5-23(34)6-14-27)28-15-7-24(35)8-16-28/h2-20H,1H3/q+1
InChIKeySMKKXKFPPMKTBJ-UHFFFAOYSA-N
MW576.11 g/mol
LogP9.10
Rot. Bonds8

About [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium

[4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium (PubChem CID 22619566) has the molecular formula C32H22ClF2O2S2+ and a molecular weight of 576.11 g/mol. Its IUPAC name is [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium.

Molecular Properties

Compound Name[4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
PubChem CID22619566
Molecular FormulaC32H22ClF2O2S2+
Molecular Weight576.11 g/mol
Exact Mass575.07
IUPAC Name[4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium
SMILESCOc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C32H22ClF2O2S2/c1-37-25-9-2-21(3-10-25)32(36)22-4-19-31(30(33)20-22)38-26-11-17-29(18-12-26)39(27-13-5-23(34)6-14-27)28-15-7-24(35)8-16-28/h2-20H,1H3/q+1
InChIKeySMKKXKFPPMKTBJ-UHFFFAOYSA-N
XLogP9.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.11
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-(4-Chlorophenyl)sulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 2731434
(E)-3-(4-chlorophenyl)-2-(4-fluorophenyl)sulfanyl-1-(4-methoxyphenyl)prop-2-en-1-one
CID 52946898
3-((4-Chlorophenyl)thio)-1-(4-methoxyphenyl)-3-(4-(methylthio)PH)-1-propanone
CID 4524299
[4-(4-Benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium
CID 59797403
[4-[2-Chloro-4-(3,4,5-trimethoxybenzoyl)phenyl]sulfanylphenyl]-bis[4-(trifluoromethyl)phenyl]sulfanium
CID 60147432
Bis(4-fluorophenyl)-[4-[4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]sulfanium
CID 87292456
Bis(4-fluorophenyl)-[4-[4-[4-(2-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium
CID 87292473
[4-[2-Fluoro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-hydroxyphenyl)sulfanium
CID 88356105
[4-(3-Benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;tetrafluoroborate
CID 139989921
[4-(2-Benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]sulfanium;tetrafluoroborate
CID 139989957
[[4-(3-Benzoyl-4-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] perchlorate
CID 139989974
[[4-(2-Benzoyl-3-chlorophenyl)sulfanylphenyl]-(4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]-lambda4-sulfanyl] perchlorate
CID 139990005

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
The IUPAC name of [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium (CID 22619566) is [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium.
What is the SMILES notation for [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
The canonical SMILES for [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium is COc1ccc(C(=O)c2ccc(Sc3ccc([S+](c4ccc(F)cc4)c4ccc(F)cc4)cc3)c(Cl)c2)cc1.
What is the InChIKey of [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
The InChIKey is SMKKXKFPPMKTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClF2O2S2/c1-37-25-9-2-21(3-10-25)32(36)22-4-19-31(30(33)20-22)38-26-11-17-29(18-12-26)39(27-13-5-23(34)6-14-27)28-15-7-24(35)8-16-28/h2-20H,1H3/q+1.
What are the key properties of [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium?
[4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium has a molecular weight of 576.11 g/mol, XLogP of 9.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]-bis(4-fluorophenyl)sulfanium is sourced from PubChem (CID 22619566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).