tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

C24H27F4NO5S — CID 58623072

IUPACtert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCNCC1
InChIInChI=1S/C24H27F4NO5S/c1-22(2,3)34-21(30)23(12-14-29-15-13-23)35(31,32)19-10-6-17(7-11-19)16-4-8-18(9-5-16)33-24(27,28)20(25)26/h4-11,20,29H,12-15H2,1-3H3
InChIKeyPIIPLZHRRUNMJZ-UHFFFAOYSA-N
MW517.54 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623072) has the molecular formula C24H27F4NO5S and a molecular weight of 517.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623072
Molecular FormulaC24H27F4NO5S
Molecular Weight517.54 g/mol
Exact Mass517.15
IUPAC Nametert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCNCC1
InChIInChI=1S/C24H27F4NO5S/c1-22(2,3)34-21(30)23(12-14-29-15-13-23)35(31,32)19-10-6-17(7-11-19)16-4-8-18(9-5-16)33-24(27,28)20(25)26/h4-11,20,29H,12-15H2,1-3H3
InChIKeyPIIPLZHRRUNMJZ-UHFFFAOYSA-N
XLogP4.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623072) is tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)C(F)F)cc3)cc2)CCNCC1.
What is the InChIKey of tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is PIIPLZHRRUNMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4NO5S/c1-22(2,3)34-21(30)23(12-14-29-15-13-23)35(31,32)19-10-6-17(7-11-19)16-4-8-18(9-5-16)33-24(27,28)20(25)26/h4-11,20,29H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 517.54 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).