3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C18H26F6NO9S2- — CID 58364094

IUPAC3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCC(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/C18H27F6NO9S2/c1-4-15(2,3)14(27)34-11-5-10-33-13(26)12-6-8-25(9-7-12)35(28,29)17(21,22)16(19,20)18(23,24)36(30,31)32/h12H,4-11H2,1-3H3,(H,30,31,32)/p-1
InChIKeyVNTJKPRSVUKUNJ-UHFFFAOYSA-M
MW578.53 g/mol
LogP2.31
Rot. Bonds12

About 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 58364094) has the molecular formula C18H26F6NO9S2- and a molecular weight of 578.53 g/mol. Its IUPAC name is 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID58364094
Molecular FormulaC18H26F6NO9S2-
Molecular Weight578.53 g/mol
Exact Mass578.10
IUPAC Name3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCC(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/C18H27F6NO9S2/c1-4-15(2,3)14(27)34-11-5-10-33-13(26)12-6-8-25(9-7-12)35(28,29)17(21,22)16(19,20)18(23,24)36(30,31)32/h12H,4-11H2,1-3H3,(H,30,31,32)/p-1
InChIKeyVNTJKPRSVUKUNJ-UHFFFAOYSA-M
XLogP2.31
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(2,2-Dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364095
Sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527738
Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527746
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
Ethyl 1-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonylpiperidine-4-carboxylate
CID 88875286
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonoperoxoic acid
CID 89774562
2,2,3,3,3-Pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate
CID 90131045
[1-[1,1,2,2,3,3-Hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpiperidin-4-yl] 2,2-dimethylbutanoate
CID 90307436
1,1,2,2,3,3-Hexafluoro-3-[4-[3-(2-methylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 118638242
3-[4-(2,2-Dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123916092
[3-[4-(2,2-Dimethylbutanoyloxy)piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 124031677

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 58364094) is 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is CCC(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 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is VNTJKPRSVUKUNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27F6NO9S2/c1-4-15(2,3)14(27)34-11-5-10-33-13(26)12-6-8-25(9-7-12)35(28,29)17(21,22)16(19,20)18(23,24)36(30,31)32/h12H,4-11H2,1-3H3,(H,30,31,32)/p-1.
What are the key properties of 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 578.53 g/mol, XLogP of 2.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,2-dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 58364094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).