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

C13H17F6NO7S2 — CID 88582349

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESC=C(CO)C(=O)CC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H17F6NO7S2/c1-8(7-21)10(22)6-9-2-4-20(5-3-9)28(23,24)12(16,17)11(14,15)13(18,19)29(25,26)27/h9,21H,1-7H2,(H,25,26,27)
InChIKeyDHHPHYYZUCPMGO-UHFFFAOYSA-N
MW477.40 g/mol
LogP1.24
Rot. Bonds9

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

1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 88582349) has the molecular formula C13H17F6NO7S2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
PubChem CID88582349
Molecular FormulaC13H17F6NO7S2
Molecular Weight477.40 g/mol
Exact Mass477.04
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESC=C(CO)C(=O)CC1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C13H17F6NO7S2/c1-8(7-21)10(22)6-9-2-4-20(5-3-9)28(23,24)12(16,17)11(14,15)13(18,19)29(25,26)27/h9,21H,1-7H2,(H,25,26,27)
InChIKeyDHHPHYYZUCPMGO-UHFFFAOYSA-N
XLogP1.24
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (CID 88582349) is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is C=C(CO)C(=O)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-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The InChIKey is DHHPHYYZUCPMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6NO7S2/c1-8(7-21)10(22)6-9-2-4-20(5-3-9)28(23,24)12(16,17)11(14,15)13(18,19)29(25,26)27/h9,21H,1-7H2,(H,25,26,27).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 477.40 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 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-[4-[3-(hydroxymethyl)-2-oxobut-3-enyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 88582349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).