2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate

C22H16F3O4S+ — CID 164746363

IUPAC2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate
SMILESCOc1ccc([S+]2c3ccccc3Oc3ccccc32)c(C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C22H16F3O4S/c1-27-14-10-11-18(15(12-14)21(26)28-13-22(23,24)25)30-19-8-4-2-6-16(19)29-17-7-3-5-9-20(17)30/h2-12H,13H2,1H3/q+1
InChIKeyLRCGKIDIAWPTTI-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.62
Rot. Bonds4

About 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate

2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate (PubChem CID 164746363) has the molecular formula C22H16F3O4S+ and a molecular weight of 433.43 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate
PubChem CID164746363
Molecular FormulaC22H16F3O4S+
Molecular Weight433.43 g/mol
Exact Mass433.07
IUPAC Name2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate
SMILESCOc1ccc([S+]2c3ccccc3Oc3ccccc32)c(C(=O)OCC(F)(F)F)c1
InChIInChI=1S/C22H16F3O4S/c1-27-14-10-11-18(15(12-14)21(26)28-13-22(23,24)25)30-19-8-4-2-6-16(19)29-17-7-3-5-9-20(17)30/h2-12H,13H2,1H3/q+1
InChIKeyLRCGKIDIAWPTTI-UHFFFAOYSA-N
XLogP5.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.62
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

1-(10,10-Dioxophenoxathiin-1-yl)-2,2,2-trifluoroethanone
CID 10853701
Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)-phenyl ester
CID 5292343
(Z)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoate
CID 162623334
2-[2-(Acetyloxymethyl)phenyl]sulfanyl-5-methoxybenzoic acid
CID 2729083
3-Benzoylphenoxathiin
CID 10913736
Acetylphenoxathiin
CID 10705334
Carboxyphenoxathiin
CID 14007269
4-[2-(9-Oxothioxanthen-2-yl)oxyacetyl]oxybutyl 2-(9-oxothioxanthen-2-yl)oxyacetate
CID 59660048
2-Acetoxy-thioxanthone
CID 68559416
2-(Benzyloxy)-9H-thioxanthen-9-one
CID 71356248
2-Isopropoxythioxanthone
CID 85759175
4-{[1,1,1,3,3,3-Hexafluoro-2-(methoxycarbonyl)propan-2-yl]sulfanyl}-3-methylphenyl benzoate
CID 1972348

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate (CID 164746363) is 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate is COc1ccc([S+]2c3ccccc3Oc3ccccc32)c(C(=O)OCC(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate?
The InChIKey is LRCGKIDIAWPTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3O4S/c1-27-14-10-11-18(15(12-14)21(26)28-13-22(23,24)25)30-19-8-4-2-6-16(19)29-17-7-3-5-9-20(17)30/h2-12H,13H2,1H3/q+1.
What are the key properties of 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate?
2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate has a molecular weight of 433.43 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-methoxy-2-phenoxathiin-10-ium-10-ylbenzoate is sourced from PubChem (CID 164746363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).