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

C12H23F2NO5S2 — CID 89153477

IUPAC3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
SMILESCCC(C)(C(F)(F)C(C)S(=O)(=O)O)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C12H23F2NO5S2/c1-4-11(3,12(13,14)10(2)21(16,17)18)22(19,20)15-8-6-5-7-9-15/h10H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyXZKVPHGKRRFFRE-UHFFFAOYSA-N
MW363.45 g/mol
LogP1.88
Rot. Bonds6

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

3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid (PubChem CID 89153477) has the molecular formula C12H23F2NO5S2 and a molecular weight of 363.45 g/mol. Its IUPAC name is 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid.

Molecular Properties

Compound Name3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
PubChem CID89153477
Molecular FormulaC12H23F2NO5S2
Molecular Weight363.45 g/mol
Exact Mass363.10
IUPAC Name3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
SMILESCCC(C)(C(F)(F)C(C)S(=O)(=O)O)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C12H23F2NO5S2/c1-4-11(3,12(13,14)10(2)21(16,17)18)22(19,20)15-8-6-5-7-9-15/h10H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyXZKVPHGKRRFFRE-UHFFFAOYSA-N
XLogP1.88
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 51.88
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-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
3,3-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
5-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088501
4,4-Difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088536

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid?
The IUPAC name of 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid (CID 89153477) is 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid.
What is the SMILES notation for 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid?
The canonical SMILES for 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid is CCC(C)(C(F)(F)C(C)S(=O)(=O)O)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid?
The InChIKey is XZKVPHGKRRFFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO5S2/c1-4-11(3,12(13,14)10(2)21(16,17)18)22(19,20)15-8-6-5-7-9-15/h10H,4-9H2,1-3H3,(H,16,17,18).
What are the key properties of 3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid?
3,3-difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid has a molecular weight of 363.45 g/mol, XLogP of 1.88, 6 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-ylsulfonylhexane-2-sulfonic acid is sourced from PubChem (CID 89153477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).