1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione

C18H28F6N2O7S2 — CID 118124244

IUPAC1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione
SMILESCCC(C)(C)C(=O)C(O)CCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O)CC1
InChIInChI=1S/C18H28F6N2O7S2/c1-5-15(2,3)14(29)12(27)6-7-13(28)25-8-10-26(11-9-25)35(32,33)18(23,24)16(19,20)17(21,22)34(4,30)31/h12,27H,5-11H2,1-4H3
InChIKeyBLHWCFNXAKBXHI-UHFFFAOYSA-N
MW562.55 g/mol
LogP1.47
Rot. Bonds11

About 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione

1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione (PubChem CID 118124244) has the molecular formula C18H28F6N2O7S2 and a molecular weight of 562.55 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione
PubChem CID118124244
Molecular FormulaC18H28F6N2O7S2
Molecular Weight562.55 g/mol
Exact Mass562.12
IUPAC Name1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione
SMILESCCC(C)(C)C(=O)C(O)CCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O)CC1
InChIInChI=1S/C18H28F6N2O7S2/c1-5-15(2,3)14(29)12(27)6-7-13(28)25-8-10-26(11-9-25)35(32,33)18(23,24)16(19,20)17(21,22)34(4,30)31/h12,27H,5-11H2,1-4H3
InChIKeyBLHWCFNXAKBXHI-UHFFFAOYSA-N
XLogP1.47
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 58364115
CID 58364115
CID 58364116
CID 58364116
CID 123642783
CID 123642783

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione?
The IUPAC name of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione (CID 118124244) is 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione?
The canonical SMILES for 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione is CCC(C)(C)C(=O)C(O)CCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(C)(=O)=O)CC1.
What is the InChIKey of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione?
The InChIKey is BLHWCFNXAKBXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6N2O7S2/c1-5-15(2,3)14(29)12(27)6-7-13(28)25-8-10-26(11-9-25)35(32,33)18(23,24)16(19,20)17(21,22)34(4,30)31/h12,27H,5-11H2,1-4H3.
What are the key properties of 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione?
1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione has a molecular weight of 562.55 g/mol, XLogP of 1.47, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]-4-hydroxy-6,6-dimethyloctane-1,5-dione is sourced from PubChem (CID 118124244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).