1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid

C8H11F6NO6S2 — CID 88894529

IUPAC1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)ON1CCCCC1
InChIInChI=1S/C8H11F6NO6S2/c9-6(10,7(11,12)22(16,17)18)8(13,14)23(19,20)21-15-4-2-1-3-5-15/h1-5H2,(H,16,17,18)
InChIKeyMUSQWEFDFSMMMN-UHFFFAOYSA-N
MW395.30 g/mol
LogP1.44
Rot. Bonds6

About 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid (PubChem CID 88894529) has the molecular formula C8H11F6NO6S2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid
PubChem CID88894529
Molecular FormulaC8H11F6NO6S2
Molecular Weight395.30 g/mol
Exact Mass394.99
IUPAC Name1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)ON1CCCCC1
InChIInChI=1S/C8H11F6NO6S2/c9-6(10,7(11,12)22(16,17)18)8(13,14)23(19,20)21-15-4-2-1-3-5-15/h1-5H2,(H,16,17,18)
InChIKeyMUSQWEFDFSMMMN-UHFFFAOYSA-N
XLogP1.44
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid (CID 88894529) is 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)ON1CCCCC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid?
The InChIKey is MUSQWEFDFSMMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6NO6S2/c9-6(10,7(11,12)22(16,17)18)8(13,14)23(19,20)21-15-4-2-1-3-5-15/h1-5H2,(H,16,17,18).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid has a molecular weight of 395.30 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-piperidin-1-yloxysulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 88894529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).