[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate

C21H14F3O2S+ — CID 59510981

IUPAC[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc([S+]2c3ccccc3Cc3ccccc32)cc1)C(F)(F)F
InChIInChI=1S/C21H14F3O2S/c22-21(23,24)20(25)26-16-9-11-17(12-10-16)27-18-7-3-1-5-14(18)13-15-6-2-4-8-19(15)27/h1-12H,13H2/q+1
InChIKeyNQWNYXTTZHVCMV-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.15
Rot. Bonds2

About [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate

[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 59510981) has the molecular formula C21H14F3O2S+ and a molecular weight of 387.40 g/mol. Its IUPAC name is [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID59510981
Molecular FormulaC21H14F3O2S+
Molecular Weight387.40 g/mol
Exact Mass387.07
IUPAC Name[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc([S+]2c3ccccc3Cc3ccccc32)cc1)C(F)(F)F
InChIInChI=1S/C21H14F3O2S/c22-21(23,24)20(25)26-16-9-11-17(12-10-16)27-18-7-3-1-5-14(18)13-15-6-2-4-8-19(15)27/h1-12H,13H2/q+1
InChIKeyNQWNYXTTZHVCMV-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate (CID 59510981) is [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate is O=C(Oc1ccc([S+]2c3ccccc3Cc3ccccc32)cc1)C(F)(F)F.
What is the InChIKey of [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is NQWNYXTTZHVCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3O2S/c22-21(23,24)20(25)26-16-9-11-17(12-10-16)27-18-7-3-1-5-14(18)13-15-6-2-4-8-19(15)27/h1-12H,13H2/q+1.
What are the key properties of [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate?
[4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 387.40 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 59510981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).