3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid

C11H8ClF2NO5S — CID 168715157

IUPAC3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(Cl)c1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C11H8ClF2NO5S/c12-8-2-5(13)1-7(11(17)18)10(8)15-4-6(3-9(15)16)21(14,19)20/h1-2,6H,3-4H2,(H,17,18)
InChIKeyAROZSCYGELOHIY-UHFFFAOYSA-N
MW339.70 g/mol
LogP1.58
Rot. Bonds3

About 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid

3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168715157) has the molecular formula C11H8ClF2NO5S and a molecular weight of 339.70 g/mol. Its IUPAC name is 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168715157
Molecular FormulaC11H8ClF2NO5S
Molecular Weight339.70 g/mol
Exact Mass338.98
IUPAC Name3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)cc(Cl)c1N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C11H8ClF2NO5S/c12-8-2-5(13)1-7(11(17)18)10(8)15-4-6(3-9(15)16)21(14,19)20/h1-2,6H,3-4H2,(H,17,18)
InChIKeyAROZSCYGELOHIY-UHFFFAOYSA-N
XLogP1.58
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.70
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709647
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
CID 168714376
3,5-difluoro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718486
2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715301
2,4-difluoro-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715965
2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715398
1-(3-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715941
5-oxo-1-(2,4,5-trichlorophenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715174
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715207
6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715146
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715550
1-(2,6-dichloro-3-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714245

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid (CID 168715157) is 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid is O=C(O)c1cc(F)cc(Cl)c1N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is AROZSCYGELOHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF2NO5S/c12-8-2-5(13)1-7(11(17)18)10(8)15-4-6(3-9(15)16)21(14,19)20/h1-2,6H,3-4H2,(H,17,18).
What are the key properties of 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 339.70 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168715157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).