1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid

C13H19F6NO8S2 — CID 121357195

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid
SMILESCCC(C)C(=O)OC1CCN(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H19F6NO8S2/c1-3-8(2)10(21)27-9-4-6-20(7-5-9)28-30(25,26)13(18,19)11(14,15)12(16,17)29(22,23)24/h8-9H,3-7H2,1-2H3,(H,22,23,24)
InChIKeyJQMWMSRGZCGXBU-UHFFFAOYSA-N
MW495.42 g/mol
LogP2.01
Rot. Bonds9

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

1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid (PubChem CID 121357195) has the molecular formula C13H19F6NO8S2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid
PubChem CID121357195
Molecular FormulaC13H19F6NO8S2
Molecular Weight495.42 g/mol
Exact Mass495.05
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid
SMILESCCC(C)C(=O)OC1CCN(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H19F6NO8S2/c1-3-8(2)10(21)27-9-4-6-20(7-5-9)28-30(25,26)13(18,19)11(14,15)12(16,17)29(22,23)24/h8-9H,3-7H2,1-2H3,(H,22,23,24)
InChIKeyJQMWMSRGZCGXBU-UHFFFAOYSA-N
XLogP2.01
TPSA127.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid (CID 121357195) is 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid is CCC(C)C(=O)OC1CCN(OS(=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-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid?
The InChIKey is JQMWMSRGZCGXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6NO8S2/c1-3-8(2)10(21)27-9-4-6-20(7-5-9)28-30(25,26)13(18,19)11(14,15)12(16,17)29(22,23)24/h8-9H,3-7H2,1-2H3,(H,22,23,24).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid has a molecular weight of 495.42 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)piperidin-1-yl]oxysulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 121357195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).