2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate

C21H10F7O3S+ — CID 164747007

IUPAC2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate
SMILESO=C(OCC(F)(F)F)c1ccc([S+]2c3cc(F)c(F)cc3Oc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C21H10F7O3S/c22-12-5-16-18(7-14(12)24)32(19-8-15(25)13(23)6-17(19)31-16)11-3-1-10(2-4-11)20(29)30-9-21(26,27)28/h1-8H,9H2/q+1
InChIKeyYFVYCTNEEQEZQD-UHFFFAOYSA-N
MW475.36 g/mol
LogP6.16
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate

2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate (PubChem CID 164747007) has the molecular formula C21H10F7O3S+ and a molecular weight of 475.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate
PubChem CID164747007
Molecular FormulaC21H10F7O3S+
Molecular Weight475.36 g/mol
Exact Mass475.02
IUPAC Name2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate
SMILESO=C(OCC(F)(F)F)c1ccc([S+]2c3cc(F)c(F)cc3Oc3cc(F)c(F)cc32)cc1
InChIInChI=1S/C21H10F7O3S/c22-12-5-16-18(7-14(12)24)32(19-8-15(25)13(23)6-17(19)31-16)11-3-1-10(2-4-11)20(29)30-9-21(26,27)28/h1-8H,9H2/q+1
InChIKeyYFVYCTNEEQEZQD-UHFFFAOYSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.36
LogP ≤ 56.16
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

2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721145
4-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721146
3-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721147
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoic acid
CID 162623311
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319
(Z)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoate
CID 162623334
3-Benzoylphenoxathiin
CID 10913736
3-Phenoxathiincarboxylic acid
CID 10514423
Phenyl 2-(benzoylthio)benzoate
CID 134328249
3-[4-Phenyl-1-[4-[3-[4-(2,2,2-trifluoroacetyl)phenyl]sulfanylpropoxy]phenyl]butyl]sulfanylpropanoic acid
CID 19382514
(4-Fluorophenyl)-[4-(1,2,3,3,3-pentafluoro-1-phenylsulfanylpropoxy)phenyl]methanone
CID 19821223

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate (CID 164747007) is 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate is O=C(OCC(F)(F)F)c1ccc([S+]2c3cc(F)c(F)cc3Oc3cc(F)c(F)cc32)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate?
The InChIKey is YFVYCTNEEQEZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F7O3S/c22-12-5-16-18(7-14(12)24)32(19-8-15(25)13(23)6-17(19)31-16)11-3-1-10(2-4-11)20(29)30-9-21(26,27)28/h1-8H,9H2/q+1.
What are the key properties of 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate?
2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate has a molecular weight of 475.36 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(2,3,7,8-tetrafluorophenoxathiin-10-ium-10-yl)benzoate is sourced from PubChem (CID 164747007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).