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

C13H7ClO3S — CID 727741

IUPAC7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3cccc(Cl)c3)cc(O)cc2s1
InChIInChI=1S/C13H7ClO3S/c14-8-3-1-2-7(4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H
InChIKeyVPTFYMNILPYFRK-UHFFFAOYSA-N
MW278.72 g/mol
LogP3.88
Rot. Bonds1

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

7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 727741) has the molecular formula C13H7ClO3S and a molecular weight of 278.72 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID727741
Molecular FormulaC13H7ClO3S
Molecular Weight278.72 g/mol
Exact Mass277.98
IUPAC Name7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
SMILESO=c1oc2c(-c3cccc(Cl)c3)cc(O)cc2s1
InChIInChI=1S/C13H7ClO3S/c14-8-3-1-2-7(4-8)10-5-9(15)6-11-12(10)17-13(16)18-11/h1-6,15H
InChIKeyVPTFYMNILPYFRK-UHFFFAOYSA-N
XLogP3.88
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 53.88
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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Related Compounds

7-(3,4-Dimethylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 3655599
7-(3-Fluorophenyl)-5-hydroxybenzo[d][1,3]oxathiol-2-one
CID 2147677
5-Hydroxy-7-[3-(trifluoromethyl)phenyl]-1,3-benzoxathiol-2-one
CID 672101
7-[2-Chloro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3-benzoxathiol-2-one
CID 756057
5-Hydroxy-7-(4-methoxyphenyl)-1,3-benzoxathiol-2-one
CID 707769
7-(3-Chloro-4-methylphenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 713158
5-hydroxy-7-(4-methylphenyl)-2H-1,3-benzoxathiol-2-one
CID 727743
5-Hydroxy-7-(3-methylphenyl)-1,3-benzoxathiol-2-one
CID 741692
7-(4-Chloro-phenyl)-5-hydroxy-benzo[1,3]oxathiol-2-one
CID 757503
7-(2-chlorophenyl)-5-hydroxy-2H-1,3-benzoxathiol-2-one
CID 3495871
7-(4-bromophenyl)-5-hydroxy-2H-1,3-benzoxathiol-2-one
CID 759496
5-Hydroxy-7-phenyl-1,3-benzoxathiol-2-one
CID 2882421

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one (CID 727741) is 7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one is O=c1oc2c(-c3cccc(Cl)c3)cc(O)cc2s1.
What is the InChIKey of 7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is VPTFYMNILPYFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClO3S/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-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one?
7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 278.72 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 727741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).