1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid

C12H13F2NO4S — CID 4962543

IUPAC1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C12H13F2NO4S/c13-9-1-2-10(14)11(7-9)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyMPMKKDOZHAINKD-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.45
Rot. Bonds3

About 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid

1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 4962543) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID4962543
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C12H13F2NO4S/c13-9-1-2-10(14)11(7-9)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyMPMKKDOZHAINKD-UHFFFAOYSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid (CID 4962543) is 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is MPMKKDOZHAINKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-9-1-2-10(14)11(7-9)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17).
What are the key properties of 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid?
1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 4962543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).