4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid

C12H14FNO4S — CID 102919474

IUPAC4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN1S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-8-3-2-6-14(8)19(17,18)11-7-9(13)4-5-10(11)12(15)16/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyDKPUNCWOJXIIMA-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.70
Rot. Bonds3

About 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid

4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 102919474) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID102919474
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCCN1S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-8-3-2-6-14(8)19(17,18)11-7-9(13)4-5-10(11)12(15)16/h4-5,7-8H,2-3,6H2,1H3,(H,15,16)
InChIKeyDKPUNCWOJXIIMA-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
4-fluoro-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 102919665
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
(2S)-1-(4-fluoro-2-methoxyphenyl)sulfonyl-2-methylpiperidine
CID 870139
1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070018
4-amino-2-(2,3-dimethylpiperidin-1-yl)sulfonylbenzoic acid
CID 102931184
4-fluoro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]benzoic acid
CID 102919520
4-chloro-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54898052
4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 54882639
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 102919474) is 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid is CC1CCCN1S(=O)(=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is DKPUNCWOJXIIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-8-3-2-6-14(8)19(17,18)11-7-9(13)4-5-10(11)12(15)16/h4-5,7-8H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 102919474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).