1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C12H14FNO4S — CID 43344337

IUPAC1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-8-4-5-9(13)7-11(8)19(17,18)14-6-2-3-10(14)12(15)16/h4-5,7,10H,2-3,6H2,1H3,(H,15,16)
InChIKeyWWFROYHGRMARBA-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.37
Rot. Bonds3

About 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 43344337) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID43344337
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-8-4-5-9(13)7-11(8)19(17,18)14-6-2-3-10(14)12(15)16/h4-5,7,10H,2-3,6H2,1H3,(H,15,16)
InChIKeyWWFROYHGRMARBA-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 43344337) is 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is Cc1ccc(F)cc1S(=O)(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is WWFROYHGRMARBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-8-4-5-9(13)7-11(8)19(17,18)14-6-2-3-10(14)12(15)16/h4-5,7,10H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43344337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).