1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid

C15H20F6N2O8S2 — CID 88576841

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESC=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/C15H20F6N2O8S2/c1-9(2)10(24)3-4-11(25)12(26)22-5-7-23(8-6-22)32(27,28)14(18,19)13(16,17)15(20,21)33(29,30)31/h11,25H,1,3-8H2,2H3,(H,29,30,31)
InChIKeyJNLMNCCVBRMZBL-UHFFFAOYSA-N
MW534.45 g/mol
LogP0.46
Rot. Bonds10

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

1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 88576841) has the molecular formula C15H20F6N2O8S2 and a molecular weight of 534.45 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid
PubChem CID88576841
Molecular FormulaC15H20F6N2O8S2
Molecular Weight534.45 g/mol
Exact Mass534.06
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESC=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/C15H20F6N2O8S2/c1-9(2)10(24)3-4-11(25)12(26)22-5-7-23(8-6-22)32(27,28)14(18,19)13(16,17)15(20,21)33(29,30)31/h11,25H,1,3-8H2,2H3,(H,29,30,31)
InChIKeyJNLMNCCVBRMZBL-UHFFFAOYSA-N
XLogP0.46
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.45
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid (CID 88576841) is 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)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-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid is C=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-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid?
The InChIKey is JNLMNCCVBRMZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6N2O8S2/c1-9(2)10(24)3-4-11(25)12(26)22-5-7-23(8-6-22)32(27,28)14(18,19)13(16,17)15(20,21)33(29,30)31/h11,25H,1,3-8H2,2H3,(H,29,30,31).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-(2-hydroxy-6-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 534.45 g/mol, XLogP of 0.46, 10 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-methyl-5-oxohept-6-enoyl)piperazin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 88576841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).