1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one

C21H25F17N2O3S — CID 3478074

IUPAC1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)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/C21H25F17N2O3S/c1-2-3-4-5-6-7-8-13(41)39-9-11-40(12-10-39)44(42,43)21(37,38)19(32,33)17(28,29)15(24,25)14(22,23)16(26,27)18(30,31)20(34,35)36/h2-12H2,1H3
InChIKeyVSJXPGAIWVYWHX-UHFFFAOYSA-N
MW708.47 g/mol
LogP7.18
Rot. Bonds15

About 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one

1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one (PubChem CID 3478074) has the molecular formula C21H25F17N2O3S and a molecular weight of 708.47 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one
PubChem CID3478074
Molecular FormulaC21H25F17N2O3S
Molecular Weight708.47 g/mol
Exact Mass708.13
IUPAC Name1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one
SMILESCCCCCCCCC(=O)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/C21H25F17N2O3S/c1-2-3-4-5-6-7-8-13(41)39-9-11-40(12-10-39)44(42,43)21(37,38)19(32,33)17(28,29)15(24,25)14(22,23)16(26,27)18(30,31)20(34,35)36/h2-12H2,1H3
InChIKeyVSJXPGAIWVYWHX-UHFFFAOYSA-N
XLogP7.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.47
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one?
The IUPAC name of 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one (CID 3478074) is 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one?
The canonical SMILES for 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one is CCCCCCCCC(=O)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-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one?
The InChIKey is VSJXPGAIWVYWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F17N2O3S/c1-2-3-4-5-6-7-8-13(41)39-9-11-40(12-10-39)44(42,43)21(37,38)19(32,33)17(28,29)15(24,25)14(22,23)16(26,27)18(30,31)20(34,35)36/h2-12H2,1H3.
What are the key properties of 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one?
1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one has a molecular weight of 708.47 g/mol, XLogP of 7.18, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]nonan-1-one is sourced from PubChem (CID 3478074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).