4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid

C11H12FNO4S — CID 4523155

IUPAC4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C11H12FNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyOXKJLWGJCRQKTM-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.31
Rot. Bonds3

About 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid

4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 4523155) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID4523155
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C11H12FNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeyOXKJLWGJCRQKTM-UHFFFAOYSA-N
XLogP1.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid (CID 4523155) is 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid is O=C(O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is OXKJLWGJCRQKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid?
4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid has a molecular weight of 273.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 4523155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).