1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane

C13H4F23O6S3- — CID 59409389

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)[C-](S(=O)(=O)C(F)(F)C(F)(F)CC(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H4F23O6S3/c14-4(15,1-6(18,19)20)12(33,34)44(39,40)3(43(37,38)2-5(16,17)7(21,22)10(27,28)29)45(41,42)13(35,36)9(25,26)8(23,24)11(30,31)32/h1-2H2/q-1
InChIKeyWKRLDOXADRWWMQ-UHFFFAOYSA-N
MW789.32 g/mol
LogP6.12
Rot. Bonds12

About 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane

1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane (PubChem CID 59409389) has the molecular formula C13H4F23O6S3- and a molecular weight of 789.32 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane
PubChem CID59409389
Molecular FormulaC13H4F23O6S3-
Molecular Weight789.32 g/mol
Exact Mass788.88
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)[C-](S(=O)(=O)C(F)(F)C(F)(F)CC(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H4F23O6S3/c14-4(15,1-6(18,19)20)12(33,34)44(39,40)3(43(37,38)2-5(16,17)7(21,22)10(27,28)29)45(41,42)13(35,36)9(25,26)8(23,24)11(30,31)32/h1-2H2/q-1
InChIKeyWKRLDOXADRWWMQ-UHFFFAOYSA-N
XLogP6.12
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.32
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane (CID 59409389) is 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane is O=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)[C-](S(=O)(=O)C(F)(F)C(F)(F)CC(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane?
The InChIKey is WKRLDOXADRWWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F23O6S3/c14-4(15,1-6(18,19)20)12(33,34)44(39,40)3(43(37,38)2-5(16,17)7(21,22)10(27,28)29)45(41,42)13(35,36)9(25,26)8(23,24)11(30,31)32/h1-2H2/q-1.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane?
1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane has a molecular weight of 789.32 g/mol, XLogP of 6.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4-nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane is sourced from PubChem (CID 59409389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).