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

C11H21F2NO5S2 — CID 88966601

IUPAC3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
SMILESCC(C(F)(F)C(C)(C)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S2/c1-9(20(15,16)17)11(12,13)10(2,3)21(18,19)14-7-5-4-6-8-14/h9H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyQYPIZHRMLRDXOJ-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.49
Rot. Bonds5

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

3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid (PubChem CID 88966601) has the molecular formula C11H21F2NO5S2 and a molecular weight of 349.42 g/mol. Its IUPAC name is 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid.

Molecular Properties

Compound Name3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
PubChem CID88966601
Molecular FormulaC11H21F2NO5S2
Molecular Weight349.42 g/mol
Exact Mass349.08
IUPAC Name3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
SMILESCC(C(F)(F)C(C)(C)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H21F2NO5S2/c1-9(20(15,16)17)11(12,13)10(2,3)21(18,19)14-7-5-4-6-8-14/h9H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyQYPIZHRMLRDXOJ-UHFFFAOYSA-N
XLogP1.49
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-[3,3-Difluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
CID 57616841
4-Propan-2-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 59921674
4-Methyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 71114479
1,1,2,2-Tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid
CID 88855174
1,1,2,2,3,3-Hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
CID 88919244
3,3-Difluoro-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid
CID 88966588
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

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid?
The IUPAC name of 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid (CID 88966601) is 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid.
What is the SMILES notation for 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid?
The canonical SMILES for 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid is CC(C(F)(F)C(C)(C)S(=O)(=O)N1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid?
The InChIKey is QYPIZHRMLRDXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO5S2/c1-9(20(15,16)17)11(12,13)10(2,3)21(18,19)14-7-5-4-6-8-14/h9H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid?
3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid has a molecular weight of 349.42 g/mol, XLogP of 1.49, 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-methyl-4-piperidin-1-ylsulfonylpentane-2-sulfonic acid is sourced from PubChem (CID 88966601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).