ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate

C11H12F2O6S — CID 117495234

IUPACethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(F)c(S(C)(=O)=O)c(F)c1O
InChIInChI=1S/C11H12F2O6S/c1-3-19-11(16)9(15)5-4-6(12)10(20(2,17)18)7(13)8(5)14/h4,9,14-15H,3H2,1-2H3
InChIKeyNPPYGWOKWKHGGI-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.67
Rot. Bonds4

About ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate

ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate (PubChem CID 117495234) has the molecular formula C11H12F2O6S and a molecular weight of 310.27 g/mol. Its IUPAC name is ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate
PubChem CID117495234
Molecular FormulaC11H12F2O6S
Molecular Weight310.27 g/mol
Exact Mass310.03
IUPAC Nameethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(F)c(S(C)(=O)=O)c(F)c1O
InChIInChI=1S/C11H12F2O6S/c1-3-19-11(16)9(15)5-4-6(12)10(20(2,17)18)7(13)8(5)14/h4,9,14-15H,3H2,1-2H3
InChIKeyNPPYGWOKWKHGGI-UHFFFAOYSA-N
XLogP0.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117469979
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate
CID 63010942
6-(2-aminoethyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117380582
methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 117344142
ethyl 2-(2,3-difluoro-5-propan-2-ylphenyl)-2-hydroxyacetate
CID 117398914
ethyl 2-(5-chloro-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117400446
ethyl 2-(5-bromo-4-fluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117472829
ethyl 2-(2-fluoro-3-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117361967
ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117492075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate (CID 117495234) is ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(F)c(S(C)(=O)=O)c(F)c1O.
What is the InChIKey of ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate?
The InChIKey is NPPYGWOKWKHGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O6S/c1-3-19-11(16)9(15)5-4-6(12)10(20(2,17)18)7(13)8(5)14/h4,9,14-15H,3H2,1-2H3.
What are the key properties of ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate?
ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate has a molecular weight of 310.27 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117495234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).