2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid

C9H7FO3S — CID 117305140

IUPAC2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1cc(C(=O)C(=O)O)ccc1F
InChIInChI=1S/C9H7FO3S/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyJDIHLJOBKGOUFA-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.81
Rot. Bonds3

About 2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid

2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117305140) has the molecular formula C9H7FO3S and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117305140
Molecular FormulaC9H7FO3S
Molecular Weight214.22 g/mol
Exact Mass214.01
IUPAC Name2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1cc(C(=O)C(=O)O)ccc1F
InChIInChI=1S/C9H7FO3S/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyJDIHLJOBKGOUFA-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-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
lithium 4-fluoro-3-methylsulfanylbenzoate
CID 23704329
2-(5-chloro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117333337
2-[3-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid
CID 117443401
N-(4-fluoro-3-methylsulfanylphenyl)acetamide
CID 91881077
4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
2-(3-bromo-4-methoxy-5-methylsulfanylphenyl)-2-oxoacetic acid
CID 117490347
4-bromo-3-methylsulfanylbenzoic acid
CID 86047371
4-fluoro-3-(4-methylsulfonylphenyl)sulfanylbenzoic acid
CID 80549528
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid
CID 117400649
2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol
CID 164892667

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid (CID 117305140) is 2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid is CSc1cc(C(=O)C(=O)O)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is JDIHLJOBKGOUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3S/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid?
2-(4-fluoro-3-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-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117305140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).