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

C13H6F21O6S3- — CID 59409396

IUPAC1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane
SMILESO=S(=O)(CC(F)(F)CC(F)(F)F)[C-](S(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H6F21O6S3/c14-5(15,1-7(18,19)20)2-41(35,36)4(42(37,38)3-6(16,17)8(21,22)11(27,28)29)43(39,40)13(33,34)10(25,26)9(23,24)12(30,31)32/h1-3H2/q-1
InChIKeyJIEZYVXPVBZCIP-UHFFFAOYSA-N
MW753.34 g/mol
LogP5.52
Rot. Bonds12

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

1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane (PubChem CID 59409396) has the molecular formula C13H6F21O6S3- and a molecular weight of 753.34 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane
PubChem CID59409396
Molecular FormulaC13H6F21O6S3-
Molecular Weight753.34 g/mol
Exact Mass752.90
IUPAC Name1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane
SMILESO=S(=O)(CC(F)(F)CC(F)(F)F)[C-](S(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H6F21O6S3/c14-5(15,1-7(18,19)20)2-41(35,36)4(42(37,38)3-6(16,17)8(21,22)11(27,28)29)43(39,40)13(33,34)10(25,26)9(23,24)12(30,31)32/h1-3H2/q-1
InChIKeyJIEZYVXPVBZCIP-UHFFFAOYSA-N
XLogP5.52
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.34
LogP ≤ 55.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane?
The IUPAC name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane (CID 59409396) is 1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane is O=S(=O)(CC(F)(F)CC(F)(F)F)[C-](S(=O)(=O)CC(F)(F)C(F)(F)C(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-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane?
The InChIKey is JIEZYVXPVBZCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F21O6S3/c14-5(15,1-7(18,19)20)2-41(35,36)4(42(37,38)3-6(16,17)8(21,22)11(27,28)29)43(39,40)13(33,34)10(25,26)9(23,24)12(30,31)32/h1-3H2/q-1.
What are the key properties of 1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane?
1,1,1,2,2,3,3,4,4-nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane has a molecular weight of 753.34 g/mol, XLogP of 5.52, 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-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane is sourced from PubChem (CID 59409396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).