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

C11H21F2NO5S2 — CID 88966725

IUPAC3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
SMILESCCC(C(F)(F)C(C)S(=O)(=O)O)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C11H21F2NO5S2/c1-3-10(11(12,13)9(2)21(17,18)19)20(15,16)14-7-5-4-6-8-14/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyAMUFMBAFHLPDDL-UHFFFAOYSA-N
MW349.42 g/mol
LogP1.49
Rot. Bonds6

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

3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid (PubChem CID 88966725) has the molecular formula C11H21F2NO5S2 and a molecular weight of 349.42 g/mol. Its IUPAC name is 3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid.

Molecular Properties

Compound Name3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
PubChem CID88966725
Molecular FormulaC11H21F2NO5S2
Molecular Weight349.42 g/mol
Exact Mass349.08
IUPAC Name3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
SMILESCCC(C(F)(F)C(C)S(=O)(=O)O)S(=O)(=O)N1CCCCC1
InChIInChI=1S/C11H21F2NO5S2/c1-3-10(11(12,13)9(2)21(17,18)19)20(15,16)14-7-5-4-6-8-14/h9-10H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyAMUFMBAFHLPDDL-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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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid?
The IUPAC name of 3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid (CID 88966725) is 3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid.
What is the SMILES notation for 3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid?
The canonical SMILES for 3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid is CCC(C(F)(F)C(C)S(=O)(=O)O)S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid?
The InChIKey is AMUFMBAFHLPDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO5S2/c1-3-10(11(12,13)9(2)21(17,18)19)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 3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid?
3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-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 3,3-difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid is sourced from PubChem (CID 88966725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).