2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid

C9H6ClFO3S — CID 117374840

IUPAC2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1c(F)cc(C(=O)C(=O)O)cc1Cl
InChIInChI=1S/C9H6ClFO3S/c1-15-8-5(10)2-4(3-6(8)11)7(12)9(13)14/h2-3H,1H3,(H,13,14)
InChIKeyRXCIXYUKCLPVRY-UHFFFAOYSA-N
MW248.66 g/mol
LogP2.47
Rot. Bonds3

About 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid

2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid (PubChem CID 117374840) has the molecular formula C9H6ClFO3S and a molecular weight of 248.66 g/mol. Its IUPAC name is 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
PubChem CID117374840
Molecular FormulaC9H6ClFO3S
Molecular Weight248.66 g/mol
Exact Mass247.97
IUPAC Name2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid
SMILESCSc1c(F)cc(C(=O)C(=O)O)cc1Cl
InChIInChI=1S/C9H6ClFO3S/c1-15-8-5(10)2-4(3-6(8)11)7(12)9(13)14/h2-3H,1H3,(H,13,14)
InChIKeyRXCIXYUKCLPVRY-UHFFFAOYSA-N
XLogP2.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 52.47
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-chloro-4,5-bis(methylsulfanyl)phenyl]-2-oxoacetic acid
CID 117443401
2-(3,5-dichloro-4-fluorophenyl)-2-oxoacetic acid
CID 117345896
3-chloro-5-fluoro-4-methylsulfanylphenol
CID 84664407
2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305140
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
3-chloro-4,5-difluorobenzoyl fluoride
CID 19850493
2-(7-fluoro-2,3-dimethyl-1H-indol-5-yl)-2-oxoacetic acid
CID 117341642
2-(3-fluoro-5-hydroxy-4-methoxyphenyl)-2-oxoacetic acid
CID 117304900
3,4-dichloro-5-fluorobenzoic acid
CID 50997844
2-(3-chloro-4-propan-2-ylsulfanylphenyl)-2-oxoacetic acid
CID 117400649
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
2-(3-fluoro-2-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305141

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid (CID 117374840) is 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid is CSc1c(F)cc(C(=O)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid?
The InChIKey is RXCIXYUKCLPVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO3S/c1-15-8-5(10)2-4(3-6(8)11)7(12)9(13)14/h2-3H,1H3,(H,13,14).
What are the key properties of 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid?
2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid has a molecular weight of 248.66 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluoro-4-methylsulfanylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117374840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).