1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid

C9H13F6NO5S2 — CID 88919244

IUPAC1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
SMILESCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C9H13F6NO5S2/c1-6-2-4-16(5-3-6)22(17,18)8(12,13)7(10,11)9(14,15)23(19,20)21/h6H,2-5H2,1H3,(H,19,20,21)
InChIKeyFNZGNDPEEKPZDQ-UHFFFAOYSA-N
MW393.33 g/mol
LogP1.76
Rot. Bonds5

About 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid (PubChem CID 88919244) has the molecular formula C9H13F6NO5S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
PubChem CID88919244
Molecular FormulaC9H13F6NO5S2
Molecular Weight393.33 g/mol
Exact Mass393.01
IUPAC Name1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
SMILESCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C9H13F6NO5S2/c1-6-2-4-16(5-3-6)22(17,18)8(12,13)7(10,11)9(14,15)23(19,20)21/h6H,2-5H2,1H3,(H,19,20,21)
InChIKeyFNZGNDPEEKPZDQ-UHFFFAOYSA-N
XLogP1.76
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid (CID 88919244) is 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid is CC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
The InChIKey is FNZGNDPEEKPZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO5S2/c1-6-2-4-16(5-3-6)22(17,18)8(12,13)7(10,11)9(14,15)23(19,20)21/h6H,2-5H2,1H3,(H,19,20,21).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid has a molecular weight of 393.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 88919244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).