2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid

C9H5F3O5S — CID 117453269

IUPAC2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1c(F)cc(C(=O)C(=O)O)c(F)c1F
InChIInChI=1S/C9H5F3O5S/c1-18(16,17)8-4(10)2-3(5(11)6(8)12)7(13)9(14)15/h2H,1H3,(H,14,15)
InChIKeyIANVPKKONFXFOZ-UHFFFAOYSA-N
MW282.19 g/mol
LogP0.77
Rot. Bonds3

About 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid

2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid (PubChem CID 117453269) has the molecular formula C9H5F3O5S and a molecular weight of 282.19 g/mol. Its IUPAC name is 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid
PubChem CID117453269
Molecular FormulaC9H5F3O5S
Molecular Weight282.19 g/mol
Exact Mass281.98
IUPAC Name2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid
SMILESCS(=O)(=O)c1c(F)cc(C(=O)C(=O)O)c(F)c1F
InChIInChI=1S/C9H5F3O5S/c1-18(16,17)8-4(10)2-3(5(11)6(8)12)7(13)9(14)15/h2H,1H3,(H,14,15)
InChIKeyIANVPKKONFXFOZ-UHFFFAOYSA-N
XLogP0.77
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-(2,3,5-trifluoro-4-methylsulfonylphenyl)propanoic acid
CID 117495261
2,3,5-trifluoro-4-methylsulfonylbenzaldehyde
CID 117275451
2-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]-2-oxoacetic acid
CID 117367150
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol
CID 117424014
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)ethanamine
CID 117385246
3-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117474660
ethyl 6-amino-2,4-difluoro-3-methylsulfonylbenzoate
CID 63010942
2,3,4,5-tetrafluoro-6-methylsulfonylbenzoic acid
CID 169100072
2-(2-fluoro-3,4-dihydroxy-5-methylphenyl)-2-oxoacetic acid
CID 117304895
2-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-2-oxoacetic acid
CID 117345699
4-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)butanoic acid
CID 117474669
6-(1-aminocyclopropyl)-2,4-difluoro-3-methylsulfonylphenol
CID 117412067

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid (CID 117453269) is 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid is CS(=O)(=O)c1c(F)cc(C(=O)C(=O)O)c(F)c1F.
What is the InChIKey of 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid?
The InChIKey is IANVPKKONFXFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3O5S/c1-18(16,17)8-4(10)2-3(5(11)6(8)12)7(13)9(14)15/h2H,1H3,(H,14,15).
What are the key properties of 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid?
2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid has a molecular weight of 282.19 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(2,3,5-trifluoro-4-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 117453269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).