[3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate

C20H11F3O2S — CID 2825939

IUPAC[3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1cc2ccc3ccccc3c2s1
InChIInChI=1S/C20H11F3O2S/c21-20(22,23)14-5-3-6-15(11-14)25-19(24)17-10-13-9-8-12-4-1-2-7-16(12)18(13)26-17/h1-11H
InChIKeyQHVVGVCEKBGXMF-UHFFFAOYSA-N
MW372.37 g/mol
LogP6.29
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate

[3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate (PubChem CID 2825939) has the molecular formula C20H11F3O2S and a molecular weight of 372.37 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate
PubChem CID2825939
Molecular FormulaC20H11F3O2S
Molecular Weight372.37 g/mol
Exact Mass372.04
IUPAC Name[3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1cc2ccc3ccccc3c2s1
InChIInChI=1S/C20H11F3O2S/c21-20(22,23)14-5-3-6-15(11-14)25-19(24)17-10-13-9-8-12-4-1-2-7-16(12)18(13)26-17/h1-11H
InChIKeyQHVVGVCEKBGXMF-UHFFFAOYSA-N
XLogP6.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.37
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate (CID 2825939) is [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate is O=C(Oc1cccc(C(F)(F)F)c1)c1cc2ccc3ccccc3c2s1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate?
The InChIKey is QHVVGVCEKBGXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3O2S/c21-20(22,23)14-5-3-6-15(11-14)25-19(24)17-10-13-9-8-12-4-1-2-7-16(12)18(13)26-17/h1-11H.
What are the key properties of [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate?
[3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate has a molecular weight of 372.37 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] benzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 2825939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).