5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid

C9H6ClFO3S — CID 71349797

IUPAC5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
SMILESCC(=O)Sc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C9H6ClFO3S/c1-4(12)15-8-2-5(9(13)14)7(11)3-6(8)10/h2-3H,1H3,(H,13,14)
InChIKeyOHUARHUVXFMYHW-UHFFFAOYSA-N
MW248.66 g/mol
LogP2.82
Rot. Bonds2

About 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid

5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid (PubChem CID 71349797) has the molecular formula C9H6ClFO3S and a molecular weight of 248.66 g/mol. Its IUPAC name is 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
PubChem CID71349797
Molecular FormulaC9H6ClFO3S
Molecular Weight248.66 g/mol
Exact Mass247.97
IUPAC Name5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid
SMILESCC(=O)Sc1cc(C(=O)O)c(F)cc1Cl
InChIInChI=1S/C9H6ClFO3S/c1-4(12)15-8-2-5(9(13)14)7(11)3-6(8)10/h2-3H,1H3,(H,13,14)
InChIKeyOHUARHUVXFMYHW-UHFFFAOYSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) ethanethioate
CID 11129481
2-chloro-4-fluoro-5-methylsulfanylbenzoic acid
CID 91881656
4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid
CID 139689216
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 2-methylbutanethioate
CID 139701746
S-(5-carbonazidoyl-2-chloro-4-fluorophenyl) 2,3-dimethylbutanethioate
CID 139701223
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
S-(5-amino-2-chloro-4-fluorophenyl) N,N-dimethylcarbamothioate
CID 11107715
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
S-(5-carbonochloridoyl-2-chloro-4-fluorophenyl) 4-methylhexanethioate
CID 139701808
4-chloro-2-fluoro-5-isocyanatobenzoic acid
CID 169353317
4-bromo-2-chloro-5-methylsulfanylbenzoic acid
CID 91881657
5-(2,2-dimethylpentanoylsulfanyl)-2,4-difluorobenzoic acid
CID 139701153

Frequently Asked Questions

What is the IUPAC name of 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid?
The IUPAC name of 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid (CID 71349797) is 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid.
What is the SMILES notation for 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid?
The canonical SMILES for 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid is CC(=O)Sc1cc(C(=O)O)c(F)cc1Cl.
What is the InChIKey of 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid?
The InChIKey is OHUARHUVXFMYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFO3S/c1-4(12)15-8-2-5(9(13)14)7(11)3-6(8)10/h2-3H,1H3,(H,13,14).
What are the key properties of 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid?
5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid has a molecular weight of 248.66 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylsulfanyl-4-chloro-2-fluorobenzoic acid is sourced from PubChem (CID 71349797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).