2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid

C9H7FO3S — CID 117305141

IUPAC2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1c(F)cccc1C(=O)C(=O)O
InChIInChI=1S/C9H7FO3S/c1-14-8-5(7(11)9(12)13)3-2-4-6(8)10/h2-4H,1H3,(H,12,13)
InChIKeyJYVXHPZKVFJOEV-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.81
Rot. Bonds3

About 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid

2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117305141) has the molecular formula C9H7FO3S and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117305141
Molecular FormulaC9H7FO3S
Molecular Weight214.22 g/mol
Exact Mass214.01
IUPAC Name2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1c(F)cccc1C(=O)C(=O)O
InChIInChI=1S/C9H7FO3S/c1-14-8-5(7(11)9(12)13)3-2-4-6(8)10/h2-4H,1H3,(H,12,13)
InChIKeyJYVXHPZKVFJOEV-UHFFFAOYSA-N
XLogP1.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
2-(2-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305144
2-(3,4-dimethoxy-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117393851
2-(3-hydroxy-2-methylphenyl)-2-oxoacetic acid
CID 117278222
ethane;2-fluorobenzoic acid
CID 91182768
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
1-(3-methoxy-2-methylsulfanylphenyl)ethanone
CID 117286399
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanylphenyl]ethanone
CID 134891503
2-(2-chloro-3-methylphenyl)-2-oxoacetic acid
CID 90395230
2-fluorobenzoic acid;oxalic acid;hydrate
CID 172785033
2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
CID 117374840
2-ethyl-3-fluorobenzoic acid
CID 52911005

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid (CID 117305141) is 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid is CSc1c(F)cccc1C(=O)C(=O)O.
What is the InChIKey of 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is JYVXHPZKVFJOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3S/c1-14-8-5(7(11)9(12)13)3-2-4-6(8)10/h2-4H,1H3,(H,12,13).
What are the key properties of 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid?
2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 214.22 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117305141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).