2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid

C12H13FO5S — CID 11098182

IUPAC2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid
SMILESCCOC(=O)C(O)c1ccc(SCC(=O)O)cc1F
InChIInChI=1S/C12H13FO5S/c1-2-18-12(17)11(16)8-4-3-7(5-9(8)13)19-6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15)
InChIKeyAOVCOSQHVYPZQF-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.60
Rot. Bonds6

About 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid

2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid (PubChem CID 11098182) has the molecular formula C12H13FO5S and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid
PubChem CID11098182
Molecular FormulaC12H13FO5S
Molecular Weight288.30 g/mol
Exact Mass288.05
IUPAC Name2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid
SMILESCCOC(=O)C(O)c1ccc(SCC(=O)O)cc1F
InChIInChI=1S/C12H13FO5S/c1-2-18-12(17)11(16)8-4-3-7(5-9(8)13)19-6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15)
InChIKeyAOVCOSQHVYPZQF-UHFFFAOYSA-N
XLogP1.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(4-Fluorophenyl)-2-hydroxyacetate
CID 11063072
Methyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 312236
Butyl 2-(2-hydroxy-2-phenylacetyl)sulfanylacetate
CID 315100
Methyl 3-(2-hydroxy-2-phenylacetyl)sulfanylpropanoate
CID 315101
Ethyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 111010
methyl (2R)-2-(4-fluorophenyl)-2-hydroxyacetate
CID 11041391
Methyl (2R)-2-(2-fluorophenyl)-2-hydroxyacetate
CID 45114286
methyl (2S)-2-(3-fluorophenyl)-2-hydroxyacetate
CID 11542885
Ethyl 2-hydroxy-2-(4-methanesulfonylphenyl)propanoate
CID 55047621
2-Methoxy-2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid
CID 83224414
Methyl (2R)-2-(3-fluorophenyl)-2-hydroxyacetate
CID 124433978
(R)-Ethyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 46912063

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid (CID 11098182) is 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid is CCOC(=O)C(O)c1ccc(SCC(=O)O)cc1F.
What is the InChIKey of 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid?
The InChIKey is AOVCOSQHVYPZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO5S/c1-2-18-12(17)11(16)8-4-3-7(5-9(8)13)19-6-10(14)15/h3-5,11,16H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid?
2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid has a molecular weight of 288.30 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)-3-fluorophenyl]sulfanylacetic acid is sourced from PubChem (CID 11098182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).