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

C17H25F6N2O8S2- — CID 58364115

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonate
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)/p-1
InChIKeyKZMHOGVMFBTTMO-UHFFFAOYSA-M
MW563.52 g/mol
LogP0.97
Rot. Bonds11

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

1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonate (PubChem CID 58364115) has the molecular formula C17H25F6N2O8S2- and a molecular weight of 563.52 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-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonate
PubChem CID58364115
Molecular FormulaC17H25F6N2O8S2-
Molecular Weight563.52 g/mol
Exact Mass563.10
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonate
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)/p-1
InChIKeyKZMHOGVMFBTTMO-UHFFFAOYSA-M
XLogP0.97
TPSA152.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-sulfonate?
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-sulfonate (CID 58364115) is 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonate.
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-sulfonate?
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-sulfonate 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-sulfonate?
The InChIKey is KZMHOGVMFBTTMO-UHFFFAOYSA-M. 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)/p-1.
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-sulfonate?
1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6,6-dimethyl-5-oxooctanoyl)piperazin-1-yl]sulfonylpropane-1-sulfonate has a molecular weight of 563.52 g/mol, XLogP of 0.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-sulfonate is sourced from PubChem (CID 58364115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).