3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid

C10H19F2NO5S2 — CID 88966588

IUPAC3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
SMILESCC(C(F)(F)C(C)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H19F2NO5S2/c1-8(10(11,12)9(2)20(16,17)18)19(14,15)13-6-4-3-5-7-13/h8-9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyCSWWLWUXVUVJIO-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.10
Rot. Bonds5

About 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid

3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid (PubChem CID 88966588) has the molecular formula C10H19F2NO5S2 and a molecular weight of 335.39 g/mol. Its IUPAC name is 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid.

Molecular Properties

Compound Name3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
PubChem CID88966588
Molecular FormulaC10H19F2NO5S2
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
SMILESCC(C(F)(F)C(C)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H19F2NO5S2/c1-8(10(11,12)9(2)20(16,17)18)19(14,15)13-6-4-3-5-7-13/h8-9H,3-7H2,1-2H3,(H,16,17,18)
InChIKeyCSWWLWUXVUVJIO-UHFFFAOYSA-N
XLogP1.10
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.10
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

1-(2,2,2-Trifluoroethylsulfonyl)piperidine
CID 140304874
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-(3-Fluoropropylsulfonyl)piperidine
CID 129349168
1,1,2,2,3,3-Hexafluoro-3-(piperidin-1-ylsulfonyl)propane-1-sulfonic acid
CID 23144941
1-[3,3-Difluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
CID 57616841
1-(2,2-Difluoropropylsulfonyl)piperidine
CID 58122780
1,1,2,2,3,3-hexafluoro-N-methyl-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 58240456
1-(2,2-Difluoroethylsulfonyl)piperidine
CID 58436043
(2,2-Difluoro-1-piperidin-1-ylsulfonylethenyl)sulfonyl-methylsulfonylazanide
CID 58571476
1-(2,2-Difluoro-2-oxidoperoxysulfanylethyl)sulfonylpiperidine
CID 58962030
1-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]sulfonylpiperidine
CID 58962031

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid?
The IUPAC name of 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid (CID 88966588) is 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid.
What is the SMILES notation for 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid?
The canonical SMILES for 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid is CC(C(F)(F)C(C)S(=O)(=O)N1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid?
The InChIKey is CSWWLWUXVUVJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2NO5S2/c1-8(10(11,12)9(2)20(16,17)18)19(14,15)13-6-4-3-5-7-13/h8-9H,3-7H2,1-2H3,(H,16,17,18).
What are the key properties of 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid?
3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid has a molecular weight of 335.39 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid is sourced from PubChem (CID 88966588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).