ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate

C11H10O6S — CID 117428716

IUPACethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate
SMILESCCOC(=O)C(O)c1cc2oc(=O)sc2cc1O
InChIInChI=1S/C11H10O6S/c1-2-16-10(14)9(13)5-3-7-8(4-6(5)12)18-11(15)17-7/h3-4,9,12-13H,2H2,1H3
InChIKeyVJGCMENDLOTBRX-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.16
Rot. Bonds3

About ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate

ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate (PubChem CID 117428716) has the molecular formula C11H10O6S and a molecular weight of 270.26 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate
PubChem CID117428716
Molecular FormulaC11H10O6S
Molecular Weight270.26 g/mol
Exact Mass270.02
IUPAC Nameethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate
SMILESCCOC(=O)C(O)c1cc2oc(=O)sc2cc1O
InChIInChI=1S/C11H10O6S/c1-2-16-10(14)9(13)5-3-7-8(4-6(5)12)18-11(15)17-7/h3-4,9,12-13H,2H2,1H3
InChIKeyVJGCMENDLOTBRX-UHFFFAOYSA-N
XLogP1.16
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-bromo-4-fluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117472829
ethyl 2-(5-bromo-2-hydroxyphenyl)-2-hydroxyacetate
CID 117439456
ethyl 2-hydroxy-2-(4-hydroxy-2,5-dimethoxyphenyl)acetate
CID 117393736
2-(5-methoxy-2-oxo-1,3-benzoxathiol-6-yl)propanoic acid
CID 117388673
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
[1,3]oxathiolo[4,5-f][1,3]benzoxathiole-2,6-dione
CID 18785234
ethyl 2-(2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 10198230
ethyl 2-hydroxy-2-(3-hydroxy-2-methylphenyl)acetate
CID 117300125
ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117469979
ethyl 2-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxyacetate
CID 15446383
ethyl 2-hydroxy-2-[2-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 117414481
methyl 2-hydroxy-2-(2-hydroxy-4,5-dimethylphenyl)acetate
CID 117300142

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate?
The IUPAC name of ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate (CID 117428716) is ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate?
The canonical SMILES for ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate is CCOC(=O)C(O)c1cc2oc(=O)sc2cc1O.
What is the InChIKey of ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate?
The InChIKey is VJGCMENDLOTBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6S/c1-2-16-10(14)9(13)5-3-7-8(4-6(5)12)18-11(15)17-7/h3-4,9,12-13H,2H2,1H3.
What are the key properties of ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate?
ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate has a molecular weight of 270.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(5-hydroxy-2-oxo-1,3-benzoxathiol-6-yl)acetate is sourced from PubChem (CID 117428716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).