4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid

C13H25F2NO5S2 — CID 89088536

IUPAC4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C13H25F2NO5S2/c1-4-11(22(17,18)19)13(14,15)12(3,5-2)23(20,21)16-9-7-6-8-10-16/h11H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyHDKQQGMDHZXEFA-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.27
Rot. Bonds7

About 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid

4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid (PubChem CID 89088536) has the molecular formula C13H25F2NO5S2 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid.

Molecular Properties

Compound Name4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
PubChem CID89088536
Molecular FormulaC13H25F2NO5S2
Molecular Weight377.48 g/mol
Exact Mass377.11
IUPAC Name4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C13H25F2NO5S2/c1-4-11(22(17,18)19)13(14,15)12(3,5-2)23(20,21)16-9-7-6-8-10-16/h11H,4-10H2,1-3H3,(H,17,18,19)
InChIKeyHDKQQGMDHZXEFA-UHFFFAOYSA-N
XLogP2.27
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.27
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
3-Ethyl-4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 89088539

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
The IUPAC name of 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid (CID 89088536) is 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid.
What is the SMILES notation for 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
The canonical SMILES for 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid is CCC(C(F)(F)C(C)(CC)S(=O)(=O)N1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
The InChIKey is HDKQQGMDHZXEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO5S2/c1-4-11(22(17,18)19)13(14,15)12(3,5-2)23(20,21)16-9-7-6-8-10-16/h11H,4-10H2,1-3H3,(H,17,18,19).
What are the key properties of 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid?
4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid has a molecular weight of 377.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid is sourced from PubChem (CID 89088536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).