1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C13H16FNO4S — CID 23607547

IUPAC1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1F
InChIInChI=1S/C13H16FNO4S/c1-9-4-5-11(7-12(9)14)20(18,19)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyOCSDLMSPYUUVFP-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.62
Rot. Bonds3

About 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 23607547) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID23607547
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1F
InChIInChI=1S/C13H16FNO4S/c1-9-4-5-11(7-12(9)14)20(18,19)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyOCSDLMSPYUUVFP-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 23607547) is 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is OCSDLMSPYUUVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-4-5-11(7-12(9)14)20(18,19)15-6-2-3-10(8-15)13(16)17/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 23607547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).