2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

C20H14F28O12S4 — CID 21102679

IUPAC2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCC(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)C(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H14F28O12S4/c21-9(22,13(29,30)17(37,38)39)3-61(49,50)57-1-7(59-63(53,54)5-11(25,26)15(33,34)19(43,44)45)8(60-64(55,56)6-12(27,28)16(35,36)20(46,47)48)2-58-62(51,52)4-10(23,24)14(31,32)18(40,41)42/h7-8H,1-6H2
InChIKeyUVGGKXRWQGAEAT-UHFFFAOYSA-N
MW1106.53 g/mol
LogP6.44
Rot. Bonds23

About 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate

2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102679) has the molecular formula C20H14F28O12S4 and a molecular weight of 1106.53 g/mol. Its IUPAC name is 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102679
Molecular FormulaC20H14F28O12S4
Molecular Weight1106.53 g/mol
Exact Mass1105.89
IUPAC Name2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCC(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)C(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H14F28O12S4/c21-9(22,13(29,30)17(37,38)39)3-61(49,50)57-1-7(59-63(53,54)5-11(25,26)15(33,34)19(43,44)45)8(60-64(55,56)6-12(27,28)16(35,36)20(46,47)48)2-58-62(51,52)4-10(23,24)14(31,32)18(40,41)42/h7-8H,1-6H2
InChIKeyUVGGKXRWQGAEAT-UHFFFAOYSA-N
XLogP6.44
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.53
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102679) is 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.
What is the SMILES notation for 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)C(F)(F)F)OCC(OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)C(COS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F)OS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is UVGGKXRWQGAEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F28O12S4/c21-9(22,13(29,30)17(37,38)39)3-61(49,50)57-1-7(59-63(53,54)5-11(25,26)15(33,34)19(43,44)45)8(60-64(55,56)6-12(27,28)16(35,36)20(46,47)48)2-58-62(51,52)4-10(23,24)14(31,32)18(40,41)42/h7-8H,1-6H2.
What are the key properties of 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 1106.53 g/mol, XLogP of 6.44, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21102679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).