1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid

C17H26F6N2O8S2 — CID 58364116

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)CCC(O)C(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C17H26F6N2O8S2/c1-4-14(2,3)12(27)6-5-11(26)13(28)24-7-9-25(10-8-24)34(29,30)16(20,21)15(18,19)17(22,23)35(31,32)33/h11,26H,4-10H2,1-3H3,(H,31,32,33)
InChIKeyKZMHOGVMFBTTMO-UHFFFAOYSA-N
MW564.52 g/mol
LogP1.32
Rot. Bonds11

About 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 58364116) has the molecular formula C17H26F6N2O8S2 and a molecular weight of 564.52 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid
PubChem CID58364116
Molecular FormulaC17H26F6N2O8S2
Molecular Weight564.52 g/mol
Exact Mass564.10
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)CCC(O)C(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C17H26F6N2O8S2/c1-4-14(2,3)12(27)6-5-11(26)13(28)24-7-9-25(10-8-24)34(29,30)16(20,21)15(18,19)17(22,23)35(31,32)33/h11,26H,4-10H2,1-3H3,(H,31,32,33)
InChIKeyKZMHOGVMFBTTMO-UHFFFAOYSA-N
XLogP1.32
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid (CID 58364116) is 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid is CCC(C)(C)C(=O)CCC(O)C(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid?
The InChIKey is KZMHOGVMFBTTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F6N2O8S2/c1-4-14(2,3)12(27)6-5-11(26)13(28)24-7-9-25(10-8-24)34(29,30)16(20,21)15(18,19)17(22,23)35(31,32)33/h11,26H,4-10H2,1-3H3,(H,31,32,33).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 564.52 g/mol, XLogP of 1.32, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 58364116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).