[1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate

C21H13F3O2S — CID 25270329

IUPAC[1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)c2sc3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C21H13F3O2S/c1-12(25)26-16-11-15(21(22,23)24)20-19(14-9-5-6-10-17(14)27-20)18(16)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyVZFKTLBYJHYRBH-UHFFFAOYSA-N
MW386.39 g/mol
LogP6.67
Rot. Bonds2

About [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate

[1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate (PubChem CID 25270329) has the molecular formula C21H13F3O2S and a molecular weight of 386.39 g/mol. Its IUPAC name is [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate.

Molecular Properties

Compound Name[1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
PubChem CID25270329
Molecular FormulaC21H13F3O2S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Name[1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)c2sc3ccccc3c2c1-c1ccccc1
InChIInChI=1S/C21H13F3O2S/c1-12(25)26-16-11-15(21(22,23)24)20-19(14-9-5-6-10-17(14)27-20)18(16)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyVZFKTLBYJHYRBH-UHFFFAOYSA-N
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.39
LogP ≤ 56.67
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 [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The IUPAC name of [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate (CID 25270329) is [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate.
What is the SMILES notation for [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The canonical SMILES for [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate is CC(=O)Oc1cc(C(F)(F)F)c2sc3ccccc3c2c1-c1ccccc1.
What is the InChIKey of [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
The InChIKey is VZFKTLBYJHYRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3O2S/c1-12(25)26-16-11-15(21(22,23)24)20-19(14-9-5-6-10-17(14)27-20)18(16)13-7-3-2-4-8-13/h2-11H,1H3.
What are the key properties of [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate?
[1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate has a molecular weight of 386.39 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-4-(trifluoromethyl)dibenzothiophen-2-yl] acetate is sourced from PubChem (CID 25270329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).