(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate

C14H6Cl2O4S — CID 3383477

IUPAC(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate
SMILESO=C(Oc1ccc2sc(=O)oc2c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H6Cl2O4S/c15-8-2-1-3-9(16)12(8)13(17)19-7-4-5-11-10(6-7)20-14(18)21-11/h1-6H
InChIKeyPEIIQCWPQWNAOY-UHFFFAOYSA-N
MW341.17 g/mol
LogP4.38
Rot. Bonds2

About (2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate

(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate (PubChem CID 3383477) has the molecular formula C14H6Cl2O4S and a molecular weight of 341.17 g/mol. Its IUPAC name is (2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate.

Molecular Properties

Compound Name(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate
PubChem CID3383477
Molecular FormulaC14H6Cl2O4S
Molecular Weight341.17 g/mol
Exact Mass339.94
IUPAC Name(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate
SMILESO=C(Oc1ccc2sc(=O)oc2c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H6Cl2O4S/c15-8-2-1-3-9(16)12(8)13(17)19-7-4-5-11-10(6-7)20-14(18)21-11/h1-6H
InChIKeyPEIIQCWPQWNAOY-UHFFFAOYSA-N
XLogP4.38
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-chloroethyl (2-oxo-1,3-benzoxathiol-6-yl) carbonate
CID 4589301
(2-oxo-1,3-benzoxathiol-5-yl) 4-chlorobenzoate
CID 815531
(2-oxo-1,3-benzoxathiol-6-yl) 2,2-dimethylbutanoate
CID 58341730
(3,4-difluorophenyl) 2,6-dichlorobenzoate
CID 54207738
(2-oxo-1,3-benzoxathiol-6-yl) 4-octoxybenzoate
CID 86058456
(2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate
CID 707385
2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzoic acid
CID 28604732
[3-(2,6-dichlorobenzoyl)oxyphenyl]boronic acid
CID 21088114
2-[(2-oxo-1,3-benzoxathiol-6-yl)oxy]benzaldehyde
CID 28603862
(2-oxochromen-7-yl) 2-chlorobenzoate
CID 964640
6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one
CID 166637419
[3-(2-chloro-6-fluorophenyl)-2-methyl-4-oxochromen-7-yl] 2,6-difluorobenzoate
CID 16546836

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate?
The IUPAC name of (2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate (CID 3383477) is (2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate.
What is the SMILES notation for (2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate?
The canonical SMILES for (2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate is O=C(Oc1ccc2sc(=O)oc2c1)c1c(Cl)cccc1Cl.
What is the InChIKey of (2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate?
The InChIKey is PEIIQCWPQWNAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6Cl2O4S/c15-8-2-1-3-9(16)12(8)13(17)19-7-4-5-11-10(6-7)20-14(18)21-11/h1-6H.
What are the key properties of (2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate?
(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate has a molecular weight of 341.17 g/mol, XLogP of 4.38, 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-6-yl) 2,6-dichlorobenzoate is sourced from PubChem (CID 3383477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).