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

C12H12F14O6S2 — CID 21102751

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCCC(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/C12H12F14O6S2/c1-2-6(32-34(29,30)5-8(15,16)10(19,20)12(24,25)26)3-31-33(27,28)4-7(13,14)9(17,18)11(21,22)23/h6H,2-5H2,1H3
InChIKeyULSCEGVTPUGOIU-UHFFFAOYSA-N
MW582.33 g/mol
LogP4.12
Rot. Bonds12

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

2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102751) has the molecular formula C12H12F14O6S2 and a molecular weight of 582.33 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102751
Molecular FormulaC12H12F14O6S2
Molecular Weight582.33 g/mol
Exact Mass581.99
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
SMILESCCC(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/C12H12F14O6S2/c1-2-6(32-34(29,30)5-8(15,16)10(19,20)12(24,25)26)3-31-33(27,28)4-7(13,14)9(17,18)11(21,22)23/h6H,2-5H2,1H3
InChIKeyULSCEGVTPUGOIU-UHFFFAOYSA-N
XLogP4.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.33
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102751) is 2-(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-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is CCC(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-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is ULSCEGVTPUGOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F14O6S2/c1-2-6(32-34(29,30)5-8(15,16)10(19,20)12(24,25)26)3-31-33(27,28)4-7(13,14)9(17,18)11(21,22)23/h6H,2-5H2,1H3.
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate has a molecular weight of 582.33 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21102751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).