5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one

C13H8O3S — CID 2882421

IUPAC5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3ccccc3)cc(O)cc2s1
InChIInChI=1S/C13H8O3S/c14-9-6-10(8-4-2-1-3-5-8)12-11(7-9)17-13(15)16-12/h1-7,14H
InChIKeyGCYISWXUCYMBSW-UHFFFAOYSA-N
MW244.27 g/mol
LogP3.23
Rot. Bonds1

About 5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one

5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one (PubChem CID 2882421) has the molecular formula C13H8O3S and a molecular weight of 244.27 g/mol. Its IUPAC name is 5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one
PubChem CID2882421
Molecular FormulaC13H8O3S
Molecular Weight244.27 g/mol
Exact Mass244.02
IUPAC Name5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3ccccc3)cc(O)cc2s1
InChIInChI=1S/C13H8O3S/c14-9-6-10(8-4-2-1-3-5-8)12-11(7-9)17-13(15)16-12/h1-7,14H
InChIKeyGCYISWXUCYMBSW-UHFFFAOYSA-N
XLogP3.23
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 53.23
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-phenyl-1,3-benzoxathiol-2-one?
The IUPAC name of 5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one (CID 2882421) is 5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one.
What is the SMILES notation for 5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one?
The canonical SMILES for 5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one is O=c1oc2c(-c3ccccc3)cc(O)cc2s1.
What is the InChIKey of 5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one?
The InChIKey is GCYISWXUCYMBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O3S/c14-9-6-10(8-4-2-1-3-5-8)12-11(7-9)17-13(15)16-12/h1-7,14H.
What are the key properties of 5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one?
5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one has a molecular weight of 244.27 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-phenyl-1,3-benzoxathiol-2-one is sourced from PubChem (CID 2882421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).