[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate

C23H18F3O2S+ — CID 59510983

IUPAC[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1cc([S+]2c3ccccc3Cc3ccccc32)cc(C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C23H18F3O2S/c1-14-11-18(12-15(2)21(14)28-22(27)23(24,25)26)29-19-9-5-3-7-16(19)13-17-8-4-6-10-20(17)29/h3-12H,13H2,1-2H3/q+1
InChIKeyUTFHZKULKQYFDG-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.77
Rot. Bonds2

About [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate

[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 59510983) has the molecular formula C23H18F3O2S+ and a molecular weight of 415.46 g/mol. Its IUPAC name is [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID59510983
Molecular FormulaC23H18F3O2S+
Molecular Weight415.46 g/mol
Exact Mass415.10
IUPAC Name[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1cc([S+]2c3ccccc3Cc3ccccc32)cc(C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C23H18F3O2S/c1-14-11-18(12-15(2)21(14)28-22(27)23(24,25)26)29-19-9-5-3-7-16(19)13-17-8-4-6-10-20(17)29/h3-12H,13H2,1-2H3/q+1
InChIKeyUTFHZKULKQYFDG-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.77
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 [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate (CID 59510983) is [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate is Cc1cc([S+]2c3ccccc3Cc3ccccc32)cc(C)c1OC(=O)C(F)(F)F.
What is the InChIKey of [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is UTFHZKULKQYFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3O2S/c1-14-11-18(12-15(2)21(14)28-22(27)23(24,25)26)29-19-9-5-3-7-16(19)13-17-8-4-6-10-20(17)29/h3-12H,13H2,1-2H3/q+1.
What are the key properties of [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate?
[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 415.46 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 59510983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).