2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid

C13H15F2NO4S — CID 59706408

IUPAC2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)O)c1
InChIInChI=1S/C13H15F2NO4S/c1-21(19,20)9-2-3-11(10(8-9)12(17)18)16-6-4-13(14,15)5-7-16/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyLNGKXHGHLWDKLX-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.02
Rot. Bonds3

About 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid

2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid (PubChem CID 59706408) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid
PubChem CID59706408
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)O)c1
InChIInChI=1S/C13H15F2NO4S/c1-21(19,20)9-2-3-11(10(8-9)12(17)18)16-6-4-13(14,15)5-7-16/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyLNGKXHGHLWDKLX-UHFFFAOYSA-N
XLogP2.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid (CID 59706408) is 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid is CS(=O)(=O)c1ccc(N2CCC(F)(F)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid?
The InChIKey is LNGKXHGHLWDKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-21(19,20)9-2-3-11(10(8-9)12(17)18)16-6-4-13(14,15)5-7-16/h2-3,8H,4-7H2,1H3,(H,17,18).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid?
2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid has a molecular weight of 319.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 59706408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).