1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid

C11H21F2NO5S2 — CID 90320455

IUPAC1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid
SMILESCC1CCCC(C)N1S(=O)(=O)C(F)(F)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S2/c1-8-6-5-7-9(2)14(8)20(15,16)11(12,13)10(3,4)21(17,18)19/h8-9H,5-7H2,1-4H3,(H,17,18,19)
InChIKeyWGTZEYJFHDQXHT-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.84
Rot. Bonds4

About 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid

1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid (PubChem CID 90320455) has the molecular formula C11H21F2NO5S2 and a molecular weight of 349.42 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid
PubChem CID90320455
Molecular FormulaC11H21F2NO5S2
Molecular Weight349.42 g/mol
Exact Mass349.08
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid
SMILESCC1CCCC(C)N1S(=O)(=O)C(F)(F)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S2/c1-8-6-5-7-9(2)14(8)20(15,16)11(12,13)10(3,4)21(17,18)19/h8-9H,5-7H2,1-4H3,(H,17,18,19)
InChIKeyWGTZEYJFHDQXHT-UHFFFAOYSA-N
XLogP1.84
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.84
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(oxidoperoxysulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
CID 58961846
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid (CID 90320455) is 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid is CC1CCCC(C)N1S(=O)(=O)C(F)(F)C(C)(C)S(=O)(=O)O.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid?
The InChIKey is WGTZEYJFHDQXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO5S2/c1-8-6-5-7-9(2)14(8)20(15,16)11(12,13)10(3,4)21(17,18)19/h8-9H,5-7H2,1-4H3,(H,17,18,19).
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid?
1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid has a molecular weight of 349.42 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid is sourced from PubChem (CID 90320455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).