tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

C21H34F5NO5S — CID 21069233

IUPACtert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCC(F)(F)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C21H34F5NO5S/c1-18(2,3)32-17(28)19(10-14-31-15-11-19)33(29,30)27-12-7-16(8-13-27)6-4-5-9-20(22,23)21(24,25)26/h16H,4-15H2,1-3H3
InChIKeyKAQOSLSIXLIGFY-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.68
Rot. Bonds8

About tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069233) has the molecular formula C21H34F5NO5S and a molecular weight of 507.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069233
Molecular FormulaC21H34F5NO5S
Molecular Weight507.56 g/mol
Exact Mass507.21
IUPAC Nametert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCC(F)(F)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C21H34F5NO5S/c1-18(2,3)32-17(28)19(10-14-31-15-11-19)33(29,30)27-12-7-16(8-13-27)6-4-5-9-20(22,23)21(24,25)26/h16H,4-15H2,1-3H3
InChIKeyKAQOSLSIXLIGFY-UHFFFAOYSA-N
XLogP4.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069233) is tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCC(F)(F)C(F)(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is KAQOSLSIXLIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F5NO5S/c1-18(2,3)32-17(28)19(10-14-31-15-11-19)33(29,30)27-12-7-16(8-13-27)6-4-5-9-20(22,23)21(24,25)26/h16H,4-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 507.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5,5,6,6,6-pentafluorohexyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).