3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

C11H9ClFNO3S — CID 168709647

IUPAC3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(Cl)c1N1CC(S)CC1=O
InChIInChI=1S/C11H9ClFNO3S/c12-8-2-5(13)1-7(11(16)17)10(8)14-4-6(18)3-9(14)15/h1-2,6,18H,3-4H2,(H,16,17)
InChIKeyTYZOHANVZGLOHZ-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.21
Rot. Bonds2

About 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (PubChem CID 168709647) has the molecular formula C11H9ClFNO3S and a molecular weight of 289.72 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
PubChem CID168709647
Molecular FormulaC11H9ClFNO3S
Molecular Weight289.72 g/mol
Exact Mass289.00
IUPAC Name3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(Cl)c1N1CC(S)CC1=O
InChIInChI=1S/C11H9ClFNO3S/c12-8-2-5(13)1-7(11(16)17)10(8)14-4-6(18)3-9(14)15/h1-2,6,18H,3-4H2,(H,16,17)
InChIKeyTYZOHANVZGLOHZ-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715157
3-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709745
1-(2-chloro-4,6-difluorophenyl)-4-hydroxypyrrolidin-2-one
CID 83087452
4-sulfanyl-1-(2,3,5,6-tetrafluorophenyl)pyrrolidin-2-one
CID 168709690
3,5-difluoro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718486
1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709794
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
1-(2-bromo-4-fluoro-6-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709024
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3,5-difluorobenzoic acid
CID 168706322
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709708
4-iodo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709837

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (CID 168709647) is 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is O=C(O)c1cc(F)cc(Cl)c1N1CC(S)CC1=O.
What is the InChIKey of 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The InChIKey is TYZOHANVZGLOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO3S/c12-8-2-5(13)1-7(11(16)17)10(8)14-4-6(18)3-9(14)15/h1-2,6,18H,3-4H2,(H,16,17).
What are the key properties of 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid has a molecular weight of 289.72 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168709647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).