1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid

C13H21F6NO5S2 — CID 118200322

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESCCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H21F6NO5S2/c1-4-10(2,3)9-5-7-20(8-6-9)26(21,22)12(16,17)11(14,15)13(18,19)27(23,24)25/h9H,4-8H2,1-3H3,(H,23,24,25)
InChIKeyMRHJGTCZDZGGKR-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.17
Rot. Bonds7

About 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 118200322) has the molecular formula C13H21F6NO5S2 and a molecular weight of 449.44 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid
PubChem CID118200322
Molecular FormulaC13H21F6NO5S2
Molecular Weight449.44 g/mol
Exact Mass449.08
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESCCC(C)(C)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H21F6NO5S2/c1-4-10(2,3)9-5-7-20(8-6-9)26(21,22)12(16,17)11(14,15)13(18,19)27(23,24)25/h9H,4-8H2,1-3H3,(H,23,24,25)
InChIKeyMRHJGTCZDZGGKR-UHFFFAOYSA-N
XLogP3.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.17
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-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid (CID 118200322) is 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid is CCC(C)(C)C1CCN(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-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The InChIKey is MRHJGTCZDZGGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F6NO5S2/c1-4-10(2,3)9-5-7-20(8-6-9)26(21,22)12(16,17)11(14,15)13(18,19)27(23,24)25/h9H,4-8H2,1-3H3,(H,23,24,25).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 449.44 g/mol, XLogP of 3.17, 7 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-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 118200322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).