[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium

C33H20F7O2S2+ — CID 58537838

IUPAC[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
SMILESCOc1ccc([S+](c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C33H20F7O2S2/c1-42-20-11-15-22(16-12-20)44(32-29(36)27(34)26(33(38,39)40)28(35)30(32)37)23-17-13-21(14-18-23)43-25-10-6-5-9-24(25)31(41)19-7-3-2-4-8-19/h2-18H,1H3/q+1
InChIKeyBNTBNYJVWGYCIO-UHFFFAOYSA-N
MW645.64 g/mol
LogP9.75
Rot. Bonds8

About [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium

[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium (PubChem CID 58537838) has the molecular formula C33H20F7O2S2+ and a molecular weight of 645.64 g/mol. Its IUPAC name is [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium.

Molecular Properties

Compound Name[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
PubChem CID58537838
Molecular FormulaC33H20F7O2S2+
Molecular Weight645.64 g/mol
Exact Mass645.08
IUPAC Name[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium
SMILESCOc1ccc([S+](c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1
InChIInChI=1S/C33H20F7O2S2/c1-42-20-11-15-22(16-12-20)44(32-29(36)27(34)26(33(38,39)40)28(35)30(32)37)23-17-13-21(14-18-23)43-25-10-6-5-9-24(25)31(41)19-7-3-2-4-8-19/h2-18H,1H3/q+1
InChIKeyBNTBNYJVWGYCIO-UHFFFAOYSA-N
XLogP9.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 53235900
3-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 154715287
1-(4-Tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
CID 54238587
1-[4-(3-Phenylmethoxyphenyl)sulfanyl-3-(trifluoromethyl)phenyl]ethanone
CID 58014079
[4-[4-[4-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58958784
1-[4-[4-[4-[4-[4-(4-Fluorobenzoyl)benzoyl]phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanone
CID 58958787
[4-[4-[3-[4-(4-Fluorobenzoyl)phenoxy]phenyl]sulfanylphenoxy]phenyl]-(4-fluorophenyl)methanone
CID 58958788
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-fluorophenyl)-[4-[4-(4-methoxybenzoyl)phenyl]sulfanylphenyl]sulfanium
CID 87292456
Bis(4-fluorophenyl)-[4-[4-[4-(1-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium
CID 87292472
Bis(4-fluorophenyl)-[4-[4-[4-(2-hydroxyethoxy)benzoyl]phenyl]sulfanylphenyl]sulfanium
CID 87292473

Frequently Asked Questions

What is the IUPAC name of [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium?
The IUPAC name of [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium (CID 58537838) is [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium.
What is the SMILES notation for [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium?
The canonical SMILES for [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium is COc1ccc([S+](c2ccc(Sc3ccccc3C(=O)c3ccccc3)cc2)c2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1.
What is the InChIKey of [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium?
The InChIKey is BNTBNYJVWGYCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F7O2S2/c1-42-20-11-15-22(16-12-20)44(32-29(36)27(34)26(33(38,39)40)28(35)30(32)37)23-17-13-21(14-18-23)43-25-10-6-5-9-24(25)31(41)19-7-3-2-4-8-19/h2-18H,1H3/q+1.
What are the key properties of [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium?
[4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium has a molecular weight of 645.64 g/mol, XLogP of 9.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-benzoylphenyl)sulfanylphenyl]-(4-methoxyphenyl)-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanium is sourced from PubChem (CID 58537838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).