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

C11H9F2NO5S — CID 168715398

IUPAC2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(N2CC(S(=O)(=O)F)CC2=O)ccc1F
InChIInChI=1S/C11H9F2NO5S/c12-9-2-1-6(3-8(9)11(16)17)14-5-7(4-10(14)15)20(13,18)19/h1-3,7H,4-5H2,(H,16,17)
InChIKeyRYROIVLYFCDZQP-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.93
Rot. Bonds3

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

2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 168715398) has the molecular formula C11H9F2NO5S and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID168715398
Molecular FormulaC11H9F2NO5S
Molecular Weight305.26 g/mol
Exact Mass305.02
IUPAC Name2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cc(N2CC(S(=O)(=O)F)CC2=O)ccc1F
InChIInChI=1S/C11H9F2NO5S/c12-9-2-1-6(3-8(9)11(16)17)14-5-7(4-10(14)15)20(13,18)19/h1-3,7H,4-5H2,(H,16,17)
InChIKeyRYROIVLYFCDZQP-UHFFFAOYSA-N
XLogP0.93
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715421
2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715301
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715381
1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715424
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715960
3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxybenzoic acid
CID 168714155
3-chloro-5-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715157
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
6-bromo-3-fluoro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715146
2,4-difluoro-6-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715965
2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-3,5-dimethylbenzoic acid
CID 168714376

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid (CID 168715398) is 2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid is O=C(O)c1cc(N2CC(S(=O)(=O)F)CC2=O)ccc1F.
What is the InChIKey of 2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is RYROIVLYFCDZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO5S/c12-9-2-1-6(3-8(9)11(16)17)14-5-7(4-10(14)15)20(13,18)19/h1-3,7H,4-5H2,(H,16,17).
What are the key properties of 2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid?
2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 305.26 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168715398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).