(2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate

C12H6O5S — CID 707385

IUPAC(2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate
SMILESO=C(Oc1ccc2oc(=O)sc2c1)c1ccco1
InChIInChI=1S/C12H6O5S/c13-11(9-2-1-5-15-9)16-7-3-4-8-10(6-7)18-12(14)17-8/h1-6H
InChIKeyGGVGPFSCRUNNJT-UHFFFAOYSA-N
MW262.24 g/mol
LogP2.67
Rot. Bonds2

About (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate

(2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate (PubChem CID 707385) has the molecular formula C12H6O5S and a molecular weight of 262.24 g/mol. Its IUPAC name is (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate.

Molecular Properties

Compound Name(2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate
PubChem CID707385
Molecular FormulaC12H6O5S
Molecular Weight262.24 g/mol
Exact Mass261.99
IUPAC Name(2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate
SMILESO=C(Oc1ccc2oc(=O)sc2c1)c1ccco1
InChIInChI=1S/C12H6O5S/c13-11(9-2-1-5-15-9)16-7-3-4-8-10(6-7)18-12(14)17-8/h1-6H
InChIKeyGGVGPFSCRUNNJT-UHFFFAOYSA-N
XLogP2.67
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) 4-chlorobenzoate
CID 815531
(2-methyl-1,3-benzoxazol-5-yl) furan-2-carboxylate
CID 110494861
[3-bromo-4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate
CID 1097530
(2-oxo-1,3-benzoxathiol-6-yl) 2,6-dichlorobenzoate
CID 3383477
[4-(2,5-dioxopyrrolidin-1-yl)phenyl] furan-2-carboxylate
CID 929919
(3-formylphenyl) furan-2-carboxylate
CID 565183
[3-(4-chlorophenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1265125
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] furan-2-carboxylate
CID 1383596
(4-propan-2-ylphenyl) furan-2-carboxylate
CID 723691
ethyl 7-(furan-2-carbonyloxy)-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1303888
[4-(furan-2-carbonylamino)-3-methylphenyl] furan-2-carboxylate
CID 1234570
1H-indazol-6-yl furan-2-carboxylate
CID 71857506

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate?
The IUPAC name of (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate (CID 707385) is (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate.
What is the SMILES notation for (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate?
The canonical SMILES for (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate is O=C(Oc1ccc2oc(=O)sc2c1)c1ccco1.
What is the InChIKey of (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate?
The InChIKey is GGVGPFSCRUNNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6O5S/c13-11(9-2-1-5-15-9)16-7-3-4-8-10(6-7)18-12(14)17-8/h1-6H.
What are the key properties of (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate?
(2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate has a molecular weight of 262.24 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-benzoxathiol-5-yl) furan-2-carboxylate is sourced from PubChem (CID 707385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).