2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid

C11H8F3NO5S — CID 168715301

IUPAC2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(N2CC(S(=O)(=O)F)CC2=O)cc1F
InChIInChI=1S/C11H8F3NO5S/c12-7-3-9(8(13)2-6(7)11(17)18)15-4-5(1-10(15)16)21(14,19)20/h2-3,5H,1,4H2,(H,17,18)
InChIKeyKKXZUIHLYDUSNI-UHFFFAOYSA-N
MW323.25 g/mol
LogP1.07
Rot. Bonds3

About 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid

2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168715301) has the molecular formula C11H8F3NO5S and a molecular weight of 323.25 g/mol. Its IUPAC name is 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168715301
Molecular FormulaC11H8F3NO5S
Molecular Weight323.25 g/mol
Exact Mass323.01
IUPAC Name2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(N2CC(S(=O)(=O)F)CC2=O)cc1F
InChIInChI=1S/C11H8F3NO5S/c12-7-3-9(8(13)2-6(7)11(17)18)15-4-5(1-10(15)16)21(14,19)20/h2-3,5H,1,4H2,(H,17,18)
InChIKeyKKXZUIHLYDUSNI-UHFFFAOYSA-N
XLogP1.07
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718624
2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715398
2,4-difluoro-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715965
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715207
2,4-difluoro-5-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703274
4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168715696
3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715157
5-(4-amino-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168700498
1-(4-bromo-5-chloro-2-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715203
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
CID 168714376
5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168697665
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
CID 168660568

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid (CID 168715301) is 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid is O=C(O)c1cc(F)c(N2CC(S(=O)(=O)F)CC2=O)cc1F.
What is the InChIKey of 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is KKXZUIHLYDUSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO5S/c12-7-3-9(8(13)2-6(7)11(17)18)15-4-5(1-10(15)16)21(14,19)20/h2-3,5H,1,4H2,(H,17,18).
What are the key properties of 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 323.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168715301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).