3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid

C13H16FNO4S — CID 61225216

IUPAC3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)N1CCC(C)C1
InChIInChI=1S/C13H16FNO4S/c1-8-3-4-15(7-8)20(18,19)12-6-10(13(16)17)5-11(14)9(12)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLYHQXLOXGJNKRQ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.86
Rot. Bonds3

About 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid

3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 61225216) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID61225216
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1S(=O)(=O)N1CCC(C)C1
InChIInChI=1S/C13H16FNO4S/c1-8-3-4-15(7-8)20(18,19)12-6-10(13(16)17)5-11(14)9(12)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyLYHQXLOXGJNKRQ-UHFFFAOYSA-N
XLogP1.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 61225216) is 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1S(=O)(=O)N1CCC(C)C1.
What is the InChIKey of 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is LYHQXLOXGJNKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-8-3-4-15(7-8)20(18,19)12-6-10(13(16)17)5-11(14)9(12)2/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid?
3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(3-methylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 61225216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).