[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate

C16H9F3O4S — CID 1418855

IUPAC[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate
SMILESCC(=O)Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1
InChIInChI=1S/C16H9F3O4S/c1-8(20)22-11-6-12(14-13(7-11)24-15(21)23-14)9-3-2-4-10(5-9)16(17,18)19/h2-7H,1H3
InChIKeyFCQRKYVLFMLBDQ-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.47
Rot. Bonds2

About [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate

[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate (PubChem CID 1418855) has the molecular formula C16H9F3O4S and a molecular weight of 354.31 g/mol. Its IUPAC name is [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate.

Molecular Properties

Compound Name[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate
PubChem CID1418855
Molecular FormulaC16H9F3O4S
Molecular Weight354.31 g/mol
Exact Mass354.02
IUPAC Name[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate
SMILESCC(=O)Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1
InChIInChI=1S/C16H9F3O4S/c1-8(20)22-11-6-12(14-13(7-11)24-15(21)23-14)9-3-2-4-10(5-9)16(17,18)19/h2-7H,1H3
InChIKeyFCQRKYVLFMLBDQ-UHFFFAOYSA-N
XLogP4.47
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate?
The IUPAC name of [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate (CID 1418855) is [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate.
What is the SMILES notation for [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate?
The canonical SMILES for [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate is CC(=O)Oc1cc(-c2cccc(C(F)(F)F)c2)c2oc(=O)sc2c1.
What is the InChIKey of [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate?
The InChIKey is FCQRKYVLFMLBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O4S/c1-8(20)22-11-6-12(14-13(7-11)24-15(21)23-14)9-3-2-4-10(5-9)16(17,18)19/h2-7H,1H3.
What are the key properties of [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate?
[2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate has a molecular weight of 354.31 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-5-yl] acetate is sourced from PubChem (CID 1418855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).