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

C15H23F6NO8S2 — CID 126575302

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESCC(C)(CO)C(=O)OCCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C15H23F6NO8S2/c1-12(2,9-23)11(24)30-8-5-10-3-6-22(7-4-10)31(25,26)14(18,19)13(16,17)15(20,21)32(27,28)29/h10,23H,3-9H2,1-2H3,(H,27,28,29)
InChIKeyMGLPCOICDPAIKF-UHFFFAOYSA-N
MW523.47 g/mol
LogP1.69
Rot. Bonds10

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

1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 126575302) has the molecular formula C15H23F6NO8S2 and a molecular weight of 523.47 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
PubChem CID126575302
Molecular FormulaC15H23F6NO8S2
Molecular Weight523.47 g/mol
Exact Mass523.08
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESCC(C)(CO)C(=O)OCCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C15H23F6NO8S2/c1-12(2,9-23)11(24)30-8-5-10-3-6-22(7-4-10)31(25,26)14(18,19)13(16,17)15(20,21)32(27,28)29/h10,23H,3-9H2,1-2H3,(H,27,28,29)
InChIKeyMGLPCOICDPAIKF-UHFFFAOYSA-N
XLogP1.69
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (CID 126575302) is 1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is CC(C)(CO)C(=O)OCCC1CCN(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-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The InChIKey is MGLPCOICDPAIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F6NO8S2/c1-12(2,9-23)11(24)30-8-5-10-3-6-22(7-4-10)31(25,26)14(18,19)13(16,17)15(20,21)32(27,28)29/h10,23H,3-9H2,1-2H3,(H,27,28,29).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 523.47 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-[2-(3-hydroxy-2,2-dimethylpropanoyl)oxyethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 126575302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).