tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

C23H38F5NO5S — CID 21069227

IUPACtert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCCCC(F)(F)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C23H38F5NO5S/c1-20(2,3)34-19(30)21(12-16-33-17-13-21)35(31,32)29-14-9-18(10-15-29)8-6-4-5-7-11-22(24,25)23(26,27)28/h18H,4-17H2,1-3H3
InChIKeyZYUHCFCIEMQWHF-UHFFFAOYSA-N
MW535.62 g/mol
LogP5.46
Rot. Bonds10

About tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate

tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (PubChem CID 21069227) has the molecular formula C23H38F5NO5S and a molecular weight of 535.62 g/mol. Its IUPAC name is tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
PubChem CID21069227
Molecular FormulaC23H38F5NO5S
Molecular Weight535.62 g/mol
Exact Mass535.24
IUPAC Nametert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCCCC(F)(F)C(F)(F)F)CC2)CCOCC1
InChIInChI=1S/C23H38F5NO5S/c1-20(2,3)34-19(30)21(12-16-33-17-13-21)35(31,32)29-14-9-18(10-15-29)8-6-4-5-7-11-22(24,25)23(26,27)28/h18H,4-17H2,1-3H3
InChIKeyZYUHCFCIEMQWHF-UHFFFAOYSA-N
XLogP5.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.62
LogP ≤ 55.46
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-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate (CID 21069227) is tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCCCCCC(F)(F)C(F)(F)F)CC2)CCOCC1.
What is the InChIKey of tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
The InChIKey is ZYUHCFCIEMQWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F5NO5S/c1-20(2,3)34-19(30)21(12-16-33-17-13-21)35(31,32)29-14-9-18(10-15-29)8-6-4-5-7-11-22(24,25)23(26,27)28/h18H,4-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate?
tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate has a molecular weight of 535.62 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(7,7,8,8,8-pentafluorooctyl)piperidin-1-yl]sulfonyloxane-4-carboxylate is sourced from PubChem (CID 21069227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).