2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate

C21H14F3O3S+ — CID 164747240

IUPAC2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate
SMILESO=C(OCC(F)(F)F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H14F3O3S/c22-21(23,24)13-26-20(25)14-9-11-15(12-10-14)28-18-7-3-1-5-16(18)27-17-6-2-4-8-19(17)28/h1-12H,13H2/q+1
InChIKeyPUDFTEYQHKEANO-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.61
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate

2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate (PubChem CID 164747240) has the molecular formula C21H14F3O3S+ and a molecular weight of 403.40 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate
PubChem CID164747240
Molecular FormulaC21H14F3O3S+
Molecular Weight403.40 g/mol
Exact Mass403.06
IUPAC Name2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate
SMILESO=C(OCC(F)(F)F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H14F3O3S/c22-21(23,24)13-26-20(25)14-9-11-15(12-10-14)28-18-7-3-1-5-16(18)27-17-6-2-4-8-19(17)28/h1-12H,13H2/q+1
InChIKeyPUDFTEYQHKEANO-UHFFFAOYSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.61
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

Methyl phenoxathiine-4-carboxylate
CID 336542
2-Oxo-2-phenoxathiin-3-yl-acetaldehyde
CID 5272184
2-(7-Oxaldehydoylphenoxathiin-3-yl)-2-oxo-acetaldehyde
CID 5272185
3-Acetylphenoxathiin
CID 618023
1-(2,3-Dihydro-1,4-benzoxathiin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78320375
4-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721146
(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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate (CID 164747240) is 2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate is O=C(OCC(F)(F)F)c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate?
The InChIKey is PUDFTEYQHKEANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3O3S/c22-21(23,24)13-26-20(25)14-9-11-15(12-10-14)28-18-7-3-1-5-16(18)27-17-6-2-4-8-19(17)28/h1-12H,13H2/q+1.
What are the key properties of 2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate?
2,2,2-trifluoroethyl 4-phenoxathiin-10-ium-10-ylbenzoate has a molecular weight of 403.40 g/mol, XLogP of 5.61, 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-phenoxathiin-10-ium-10-ylbenzoate is sourced from PubChem (CID 164747240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).