5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid

C12H12F2O4S — CID 139689260

IUPAC5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
SMILESCCOC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H12F2O4S/c1-3-18-12(17)6(2)19-10-4-7(11(15)16)8(13)5-9(10)14/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyQISCYRYPISEMOB-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.71
Rot. Bonds5

About 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid

5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid (PubChem CID 139689260) has the molecular formula C12H12F2O4S and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
PubChem CID139689260
Molecular FormulaC12H12F2O4S
Molecular Weight290.29 g/mol
Exact Mass290.04
IUPAC Name5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
SMILESCCOC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C12H12F2O4S/c1-3-18-12(17)6(2)19-10-4-7(11(15)16)8(13)5-9(10)14/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyQISCYRYPISEMOB-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
CID 139689292
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
ethyl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689352
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid
CID 139701153
methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
CID 139690013
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
CID 139689203
ethyl 2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 60589152
propan-2-yl 2-(5-carbonochloridoyl-2,4-difluorophenyl)sulfanylbutanoate
CID 139689323
ethyl (2R)-2-(2-ethylphenyl)sulfanylpropanoate
CID 97354746
ethyl 2-(5-benzamido-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 139689614

Frequently Asked Questions

What is the IUPAC name of 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid?
The IUPAC name of 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid (CID 139689260) is 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid?
The canonical SMILES for 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid is CCOC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid?
The InChIKey is QISCYRYPISEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4S/c1-3-18-12(17)6(2)19-10-4-7(11(15)16)8(13)5-9(10)14/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid?
5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid is sourced from PubChem (CID 139689260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).