4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid

C13H14FNO5S — CID 43140898

IUPAC4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CC(=O)N2CCCC2)c1
InChIInChI=1S/C13H14FNO5S/c14-10-4-3-9(13(17)18)7-11(10)21(19,20)8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyKBIZQYJJAULCMH-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.92
Rot. Bonds4

About 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid

4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid (PubChem CID 43140898) has the molecular formula C13H14FNO5S and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
PubChem CID43140898
Molecular FormulaC13H14FNO5S
Molecular Weight315.32 g/mol
Exact Mass315.06
IUPAC Name4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)CC(=O)N2CCCC2)c1
InChIInChI=1S/C13H14FNO5S/c14-10-4-3-9(13(17)18)7-11(10)21(19,20)8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18)
InChIKeyKBIZQYJJAULCMH-UHFFFAOYSA-N
XLogP0.92
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid (CID 43140898) is 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)CC(=O)N2CCCC2)c1.
What is the InChIKey of 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid?
The InChIKey is KBIZQYJJAULCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO5S/c14-10-4-3-9(13(17)18)7-11(10)21(19,20)8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid?
4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid has a molecular weight of 315.32 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid is sourced from PubChem (CID 43140898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).