4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid

C11H21F2NO5S2 — CID 88966653

IUPAC4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S2/c1-3-10(21(17,18)19)11(12,13)9(2)20(15,16)14-7-5-4-6-8-14/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyPSAQDKHOXUAIML-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.49
Rot. Bonds6

About 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid

4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid (PubChem CID 88966653) has the molecular formula C11H21F2NO5S2 and a molecular weight of 349.42 g/mol. Its IUPAC name is 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid.

Molecular Properties

Compound Name4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
PubChem CID88966653
Molecular FormulaC11H21F2NO5S2
Molecular Weight349.42 g/mol
Exact Mass349.08
IUPAC Name4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S2/c1-3-10(21(17,18)19)11(12,13)9(2)20(15,16)14-7-5-4-6-8-14/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyPSAQDKHOXUAIML-UHFFFAOYSA-N
XLogP1.49
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 51.49
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

4-piperidin-1-ylbutane-1-sulfonic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 56973024
4,4-Difluoro-1-(isobutylsulfonyl)piperidine
CID 121184679
1,1,2,2,3,3-Hexafluoro-3-(piperidin-1-ylsulfonyl)propane-1-sulfonic acid
CID 23144941
2-Ethyl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 57545274
1-[3,3-Difluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
CID 57616841
1-(2,2-Difluoropropylsulfonyl)piperidine
CID 58122780
1-(2,2-Difluoro-2-oxidoperoxysulfanylethyl)sulfonylpiperidine
CID 58962030
1-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylpiperidine
CID 58962031
1-(3,3,4,4-Tetrafluorohexylsulfonyl)piperidine
CID 59623487
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-methylsulfonylazanide
CID 59801422
1-(1,1,1-Trifluoropropan-2-ylsulfonyl)piperidine
CID 67890570
1-(3,3,4,4-Tetrafluoropentylsulfonyl)piperidine
CID 87067713

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid?
The IUPAC name of 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid (CID 88966653) is 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid.
What is the SMILES notation for 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid?
The canonical SMILES for 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid is CCC(C(F)(F)C(C)S(=O)(=O)N1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid?
The InChIKey is PSAQDKHOXUAIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO5S2/c1-3-10(21(17,18)19)11(12,13)9(2)20(15,16)14-7-5-4-6-8-14/h9-10H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid?
4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid has a molecular weight of 349.42 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid is sourced from PubChem (CID 88966653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).