4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid

C13H25F2NO5S2 — CID 89153503

IUPAC4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid
SMILESCCC(C(F)(F)C(C)S(=O)(=O)O)S(=O)(=O)N1C(C)CCCC1C
InChIInChI=1S/C13H25F2NO5S2/c1-5-12(13(14,15)11(4)23(19,20)21)22(17,18)16-9(2)7-6-8-10(16)3/h9-12H,5-8H2,1-4H3,(H,19,20,21)
InChIKeyJSWNVBHFSVHSGL-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.27
Rot. Bonds6

About 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid

4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid (PubChem CID 89153503) has the molecular formula C13H25F2NO5S2 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid.

Molecular Properties

Compound Name4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid
PubChem CID89153503
Molecular FormulaC13H25F2NO5S2
Molecular Weight377.48 g/mol
Exact Mass377.11
IUPAC Name4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid
SMILESCCC(C(F)(F)C(C)S(=O)(=O)O)S(=O)(=O)N1C(C)CCCC1C
InChIInChI=1S/C13H25F2NO5S2/c1-5-12(13(14,15)11(4)23(19,20)21)22(17,18)16-9(2)7-6-8-10(16)3/h9-12H,5-8H2,1-4H3,(H,19,20,21)
InChIKeyJSWNVBHFSVHSGL-UHFFFAOYSA-N
XLogP2.27
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Ethyl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 57545274
1-(1,1-Difluoroethylsulfonyl)-2,6-dimethylpiperidine
CID 58122733
1-[Difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
CID 58961847
1-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)-2,6-dimethylpiperidine
CID 88916720
3,3-Difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
CID 88966588
3,3-Difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
CID 88966601
3-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 88966615
4,4-Difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 88966653
3-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 88966724
3,3-Difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
CID 88966725
1,1,2,2,3,3-Hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
CID 89032176
5-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088501

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid?
The IUPAC name of 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid (CID 89153503) is 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid.
What is the SMILES notation for 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid?
The canonical SMILES for 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid is CCC(C(F)(F)C(C)S(=O)(=O)O)S(=O)(=O)N1C(C)CCCC1C.
What is the InChIKey of 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid?
The InChIKey is JSWNVBHFSVHSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO5S2/c1-5-12(13(14,15)11(4)23(19,20)21)22(17,18)16-9(2)7-6-8-10(16)3/h9-12H,5-8H2,1-4H3,(H,19,20,21).
What are the key properties of 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid?
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid has a molecular weight of 377.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid is sourced from PubChem (CID 89153503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).