5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium

C22H18F3OS+ — CID 88553202

IUPAC5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C22H18F3OS/c1-14-11-16(12-15(2)21(14)26-13-22(23,24)25)27-19-9-5-3-7-17(19)18-8-4-6-10-20(18)27/h3-12H,13H2,1-2H3/q+1
InChIKeyBGCOVUVRDNGGIF-UHFFFAOYSA-N
MW387.45 g/mol
LogP7.29
Rot. Bonds3

About 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium

5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium (PubChem CID 88553202) has the molecular formula C22H18F3OS+ and a molecular weight of 387.45 g/mol. Its IUPAC name is 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium.

Molecular Properties

Compound Name5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium
PubChem CID88553202
Molecular FormulaC22H18F3OS+
Molecular Weight387.45 g/mol
Exact Mass387.10
IUPAC Name5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium
SMILESCc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(F)(F)F
InChIInChI=1S/C22H18F3OS/c1-14-11-16(12-15(2)21(14)26-13-22(23,24)25)27-19-9-5-3-7-17(19)18-8-4-6-10-20(18)27/h3-12H,13H2,1-2H3/q+1
InChIKeyBGCOVUVRDNGGIF-UHFFFAOYSA-N
XLogP7.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium?
The IUPAC name of 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium (CID 88553202) is 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium.
What is the SMILES notation for 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium?
The canonical SMILES for 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium is Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(F)(F)F.
What is the InChIKey of 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium?
The InChIKey is BGCOVUVRDNGGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3OS/c1-14-11-16(12-15(2)21(14)26-13-22(23,24)25)27-19-9-5-3-7-17(19)18-8-4-6-10-20(18)27/h3-12H,13H2,1-2H3/q+1.
What are the key properties of 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium?
5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium has a molecular weight of 387.45 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 88553202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).