2-(trifluoromethyl)-3,1-benzoxathiin-4-one

C9H5F3O2S — CID 101497059

IUPAC2-(trifluoromethyl)-3,1-benzoxathiin-4-one
SMILESO=C1OC(C(F)(F)F)Sc2ccccc21
InChIInChI=1S/C9H5F3O2S/c10-9(11,12)8-14-7(13)5-3-1-2-4-6(5)15-8/h1-4,8H
InChIKeyVNIMYUMPTFMXDF-UHFFFAOYSA-N
MW234.20 g/mol
LogP2.84
Rot. Bonds

About 2-(trifluoromethyl)-3,1-benzoxathiin-4-one

2-(trifluoromethyl)-3,1-benzoxathiin-4-one (PubChem CID 101497059) has the molecular formula C9H5F3O2S and a molecular weight of 234.20 g/mol. Its IUPAC name is 2-(trifluoromethyl)-3,1-benzoxathiin-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-3,1-benzoxathiin-4-one
PubChem CID101497059
Molecular FormulaC9H5F3O2S
Molecular Weight234.20 g/mol
Exact Mass234.00
IUPAC Name2-(trifluoromethyl)-3,1-benzoxathiin-4-one
SMILESO=C1OC(C(F)(F)F)Sc2ccccc21
InChIInChI=1S/C9H5F3O2S/c10-9(11,12)8-14-7(13)5-3-1-2-4-6(5)15-8/h1-4,8H
InChIKeyVNIMYUMPTFMXDF-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-3,1-benzoxathiin-4-one?
The IUPAC name of 2-(trifluoromethyl)-3,1-benzoxathiin-4-one (CID 101497059) is 2-(trifluoromethyl)-3,1-benzoxathiin-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-3,1-benzoxathiin-4-one?
The canonical SMILES for 2-(trifluoromethyl)-3,1-benzoxathiin-4-one is O=C1OC(C(F)(F)F)Sc2ccccc21.
What is the InChIKey of 2-(trifluoromethyl)-3,1-benzoxathiin-4-one?
The InChIKey is VNIMYUMPTFMXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O2S/c10-9(11,12)8-14-7(13)5-3-1-2-4-6(5)15-8/h1-4,8H.
What are the key properties of 2-(trifluoromethyl)-3,1-benzoxathiin-4-one?
2-(trifluoromethyl)-3,1-benzoxathiin-4-one has a molecular weight of 234.20 g/mol, XLogP of 2.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-3,1-benzoxathiin-4-one is sourced from PubChem (CID 101497059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).