1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid

C15H24F6N2O9S3 — CID 121354855

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESCCC(C)C(=O)C(O)CCS(=O)(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C15H24F6N2O9S3/c1-3-10(2)12(25)11(24)4-9-33(26,27)22-5-7-23(8-6-22)34(28,29)14(18,19)13(16,17)15(20,21)35(30,31)32/h10-11,24H,3-9H2,1-2H3,(H,30,31,32)
InChIKeyUBECYQSGOHEAKP-UHFFFAOYSA-N
MW586.55 g/mol
LogP0.34
Rot. Bonds12

About 1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid

1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid (PubChem CID 121354855) has the molecular formula C15H24F6N2O9S3 and a molecular weight of 586.55 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid
PubChem CID121354855
Molecular FormulaC15H24F6N2O9S3
Molecular Weight586.55 g/mol
Exact Mass586.05
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid
SMILESCCC(C)C(=O)C(O)CCS(=O)(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C15H24F6N2O9S3/c1-3-10(2)12(25)11(24)4-9-33(26,27)22-5-7-23(8-6-22)34(28,29)14(18,19)13(16,17)15(20,21)35(30,31)32/h10-11,24H,3-9H2,1-2H3,(H,30,31,32)
InChIKeyUBECYQSGOHEAKP-UHFFFAOYSA-N
XLogP0.34
TPSA166.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 50.34
H-Bond Donors ≤ 52
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-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid (CID 121354855) is 1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid is CCC(C)C(=O)C(O)CCS(=O)(=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-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid?
The InChIKey is UBECYQSGOHEAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F6N2O9S3/c1-3-10(2)12(25)11(24)4-9-33(26,27)22-5-7-23(8-6-22)34(28,29)14(18,19)13(16,17)15(20,21)35(30,31)32/h10-11,24H,3-9H2,1-2H3,(H,30,31,32).
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid?
1,1,2,2,3,3-hexafluoro-3-[4-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid has a molecular weight of 586.55 g/mol, XLogP of 0.34, 12 rotatable bonds, 2 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-(3-hydroxy-5-methyl-4-oxoheptyl)sulfonylpiperazin-1-yl]sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 121354855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).