(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate

C14H7ClO4S — CID 815531

IUPAC(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate
SMILESO=C(Oc1ccc2oc(=O)sc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C14H7ClO4S/c15-9-3-1-8(2-4-9)13(16)18-10-5-6-11-12(7-10)20-14(17)19-11/h1-7H
InChIKeyWXOQPBLOLOOBOL-UHFFFAOYSA-N
MW306.73 g/mol
LogP3.73
Rot. Bonds2

About (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate

(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate (PubChem CID 815531) has the molecular formula C14H7ClO4S and a molecular weight of 306.73 g/mol. Its IUPAC name is (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate
PubChem CID815531
Molecular FormulaC14H7ClO4S
Molecular Weight306.73 g/mol
Exact Mass305.98
IUPAC Name(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate
SMILESO=C(Oc1ccc2oc(=O)sc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C14H7ClO4S/c15-9-3-1-8(2-4-9)13(16)18-10-5-6-11-12(7-10)20-14(17)19-11/h1-7H
InChIKeyWXOQPBLOLOOBOL-UHFFFAOYSA-N
XLogP3.73
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate
CID 707385
[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] 4-chlorobenzoate
CID 2023191
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate
CID 3383477
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 5051207
(2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate
CID 86058456
naphthalen-2-yl 4-(4-chlorobenzoyl)oxybenzoate
CID 58741740
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate?
The IUPAC name of (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate (CID 815531) is (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate.
What is the SMILES notation for (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate?
The canonical SMILES for (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate is O=C(Oc1ccc2oc(=O)sc2c1)c1ccc(Cl)cc1.
What is the InChIKey of (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate?
The InChIKey is WXOQPBLOLOOBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClO4S/c15-9-3-1-8(2-4-9)13(16)18-10-5-6-11-12(7-10)20-14(17)19-11/h1-7H.
What are the key properties of (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate?
(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate has a molecular weight of 306.73 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate is sourced from PubChem (CID 815531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).