1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate

C24H25F17N2O4S — CID 22639345

IUPAC1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C24H25F17N2O4S/c25-17(26,19(29,30)21(33,34)23(37,38)39)18(27,28)20(31,32)22(35,36)24(40,41)48(45,46)43-3-1-42(2-4-43)15(44)47-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,1-11H2
InChIKeyJSBJMFWBDCFWDT-UHFFFAOYSA-N
MW760.51 g/mol
LogP7.25
Rot. Bonds10

About 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate

1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate (PubChem CID 22639345) has the molecular formula C24H25F17N2O4S and a molecular weight of 760.51 g/mol. Its IUPAC name is 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate
PubChem CID22639345
Molecular FormulaC24H25F17N2O4S
Molecular Weight760.51 g/mol
Exact Mass760.13
IUPAC Name1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C24H25F17N2O4S/c25-17(26,19(29,30)21(33,34)23(37,38)39)18(27,28)20(31,32)22(35,36)24(40,41)48(45,46)43-3-1-42(2-4-43)15(44)47-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,1-11H2
InChIKeyJSBJMFWBDCFWDT-UHFFFAOYSA-N
XLogP7.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.51
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate?
The IUPAC name of 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate (CID 22639345) is 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate?
The canonical SMILES for 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate is O=C(OCC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate?
The InChIKey is JSBJMFWBDCFWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F17N2O4S/c25-17(26,19(29,30)21(33,34)23(37,38)39)18(27,28)20(31,32)22(35,36)24(40,41)48(45,46)43-3-1-42(2-4-43)15(44)47-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,1-11H2.
What are the key properties of 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate?
1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate has a molecular weight of 760.51 g/mol, XLogP of 7.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 22639345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).