[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium

C24H17F6O4S+ — CID 177131618

IUPAC[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium
SMILESO=C(OCC(F)(F)F)c1cc(C(=O)OCC(F)(F)F)cc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H17F6O4S/c25-23(26,27)14-33-21(31)16-11-17(22(32)34-15-24(28,29)30)13-20(12-16)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13H,14-15H2/q+1
InChIKeyGIAVGJJZEYJSIJ-UHFFFAOYSA-N
MW515.45 g/mol
LogP6.22
Rot. Bonds7

About [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium

[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium (PubChem CID 177131618) has the molecular formula C24H17F6O4S+ and a molecular weight of 515.45 g/mol. Its IUPAC name is [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium
PubChem CID177131618
Molecular FormulaC24H17F6O4S+
Molecular Weight515.45 g/mol
Exact Mass515.07
IUPAC Name[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium
SMILESO=C(OCC(F)(F)F)c1cc(C(=O)OCC(F)(F)F)cc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C24H17F6O4S/c25-23(26,27)14-33-21(31)16-11-17(22(32)34-15-24(28,29)30)13-20(12-16)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13H,14-15H2/q+1
InChIKeyGIAVGJJZEYJSIJ-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]carbonylphenyl]sulfanium
CID 171589936
[4-(2,2,3,3,3-pentafluoropropoxycarbonyl)phenyl]-diphenylsulfanium
CID 164746595
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
[4-[2-[3,5-bis(trifluoromethyl)phenoxy]ethoxycarbonyl]phenyl]-diphenylsulfanium
CID 171721905
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)phenyl]-diphenylsulfanium
CID 164746718
2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate
CID 141001819
2,2,2-trihydroxyethyl benzoate
CID 150026963
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
2,2,2-trifluoroethyl 2-(2-aminophenyl)acetate
CID 28689944
methyl 2,2-difluoropropanoate;triphenylsulfanium
CID 161483852
2,2,2-trifluoroethyl 2-(benzylideneamino)acetate
CID 102600153
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium?
The IUPAC name of [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium (CID 177131618) is [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium is O=C(OCC(F)(F)F)c1cc(C(=O)OCC(F)(F)F)cc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium?
The InChIKey is GIAVGJJZEYJSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6O4S/c25-23(26,27)14-33-21(31)16-11-17(22(32)34-15-24(28,29)30)13-20(12-16)35(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-13H,14-15H2/q+1.
What are the key properties of [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium?
[3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium has a molecular weight of 515.45 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 177131618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).