5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one

C14H7F3O3S — CID 672101

IUPAC5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3cccc(C(F)(F)F)c3)cc(O)cc2s1
InChIInChI=1S/C14H7F3O3S/c15-14(16,17)8-3-1-2-7(4-8)10-5-9(18)6-11-12(10)20-13(19)21-11/h1-6,18H
InChIKeyMAZUARICFKHPRH-UHFFFAOYSA-N
MW312.27 g/mol
LogP4.25
Rot. Bonds1

About 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one

5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one (PubChem CID 672101) has the molecular formula C14H7F3O3S and a molecular weight of 312.27 g/mol. Its IUPAC name is 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one
PubChem CID672101
Molecular FormulaC14H7F3O3S
Molecular Weight312.27 g/mol
Exact Mass312.01
IUPAC Name5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3cccc(C(F)(F)F)c3)cc(O)cc2s1
InChIInChI=1S/C14H7F3O3S/c15-14(16,17)8-3-1-2-7(4-8)10-5-9(18)6-11-12(10)20-13(19)21-11/h1-6,18H
InChIKeyMAZUARICFKHPRH-UHFFFAOYSA-N
XLogP4.25
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one?
The IUPAC name of 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one (CID 672101) is 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one is O=c1oc2c(-c3cccc(C(F)(F)F)c3)cc(O)cc2s1.
What is the InChIKey of 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one?
The InChIKey is MAZUARICFKHPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3O3S/c15-14(16,17)8-3-1-2-7(4-8)10-5-9(18)6-11-12(10)20-13(19)21-11/h1-6,18H.
What are the key properties of 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one?
5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one has a molecular weight of 312.27 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one is sourced from PubChem (CID 672101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).