3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

C13H16FNO5S — CID 115965106

IUPAC3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCC(O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H16FNO5S/c1-8(16)10-4-5-15(7-10)21(19,20)12-3-2-9(13(17)18)6-11(12)14/h2-3,6,8,10,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyGOGOZJJLWSRPMW-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.92
Rot. Bonds4

About 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid

3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 115965106) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID115965106
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
SMILESCC(O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C13H16FNO5S/c1-8(16)10-4-5-15(7-10)21(19,20)12-3-2-9(13(17)18)6-11(12)14/h2-3,6,8,10,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyGOGOZJJLWSRPMW-UHFFFAOYSA-N
XLogP0.92
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid (CID 115965106) is 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is CC(O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is GOGOZJJLWSRPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8(16)10-4-5-15(7-10)21(19,20)12-3-2-9(13(17)18)6-11(12)14/h2-3,6,8,10,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid?
3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 115965106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).