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

C16H21F6NO9S2 — CID 58364076

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C16H21F6NO9S2/c1-10(2)12(24)31-8-3-9-32-13(25)11-4-6-23(7-5-11)33(26,27)15(19,20)14(17,18)16(21,22)34(28,29)30/h11H,1,3-9H2,2H3,(H,28,29,30)
InChIKeyTUCVAZWVDIVENS-UHFFFAOYSA-N
MW549.46 g/mol
LogP1.79
Rot. Bonds11

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

1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 58364076) has the molecular formula C16H21F6NO9S2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
PubChem CID58364076
Molecular FormulaC16H21F6NO9S2
Molecular Weight549.46 g/mol
Exact Mass549.06
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESC=C(C)C(=O)OCCCOC(=O)C1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C16H21F6NO9S2/c1-10(2)12(24)31-8-3-9-32-13(25)11-4-6-23(7-5-11)33(26,27)15(19,20)14(17,18)16(21,22)34(28,29)30/h11H,1,3-9H2,2H3,(H,28,29,30)
InChIKeyTUCVAZWVDIVENS-UHFFFAOYSA-N
XLogP1.79
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1,1,2,2,3,3-Hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonate
CID 58364075
3-[4-[3-(2,2-Dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364095
[1-[1,1,2,2,3,3-Hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl]methyl 2-(hydroxymethyl)prop-2-enoate
CID 88578986
1,1,2,2,3,3-Hexafluoro-3-[4-[2-(hydroxymethyl)prop-2-enoyloxymethyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 88579132
Difluoro-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]piperidin-1-yl]sulfonylmethanesulfonic acid
CID 117835080
2-(2-Methylprop-2-enoyloxy)ethyl 1-[difluoro(methylsulfonylsulfamoyl)methyl]sulfonylpiperidine-4-carboxylate
CID 117835082
2-(2-Methylprop-2-enoyloxy)ethyl 1-[difluoro(trifluoromethylsulfonylsulfamoyl)methyl]sulfonylpiperidine-4-carboxylate
CID 117835281
1,1,2,2,3,3-Hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 118638242

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid (CID 58364076) is 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is C=C(C)C(=O)OCCCOC(=O)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-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
The InChIKey is TUCVAZWVDIVENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F6NO9S2/c1-10(2)12(24)31-8-3-9-32-13(25)11-4-6-23(7-5-11)33(26,27)15(19,20)14(17,18)16(21,22)34(28,29)30/h11H,1,3-9H2,2H3,(H,28,29,30).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 549.46 g/mol, XLogP of 1.79, 11 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-[3-(2-methylprop-2-enoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 58364076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).