7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one

C13H7FO3S — CID 2147677

IUPAC7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3cccc(F)c3)cc(O)cc2s1
InChIInChI=1S/C13H7FO3S/c14-8-3-1-2-7(4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H
InChIKeyYAEMOVTYSOVDLG-UHFFFAOYSA-N
MW262.26 g/mol
LogP3.37
Rot. Bonds1

About 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one

7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 2147677) has the molecular formula C13H7FO3S and a molecular weight of 262.26 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID2147677
Molecular FormulaC13H7FO3S
Molecular Weight262.26 g/mol
Exact Mass262.01
IUPAC Name7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3cccc(F)c3)cc(O)cc2s1
InChIInChI=1S/C13H7FO3S/c14-8-3-1-2-7(4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H
InChIKeyYAEMOVTYSOVDLG-UHFFFAOYSA-N
XLogP3.37
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.37
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 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one (CID 2147677) is 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one is O=c1oc2c(-c3cccc(F)c3)cc(O)cc2s1.
What is the InChIKey of 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is YAEMOVTYSOVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FO3S/c14-8-3-1-2-7(4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H.
What are the key properties of 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 262.26 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 2147677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).