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

C12H12F14O6S2 — CID 21102797

IUPAC4-(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)OCCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F14O6S2/c13-7(14,9(17,18)11(21,22)23)5-33(27,28)31-3-1-2-4-32-34(29,30)6-8(15,16)10(19,20)12(24,25)26/h1-6H2
InChIKeyNXKIVJLLQJKJGE-UHFFFAOYSA-N
MW582.33 g/mol
LogP4.13
Rot. Bonds13

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

4-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (PubChem CID 21102797) has the molecular formula C12H12F14O6S2 and a molecular weight of 582.33 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
PubChem CID21102797
Molecular FormulaC12H12F14O6S2
Molecular Weight582.33 g/mol
Exact Mass581.99
IUPAC Name4-(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)OCCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H12F14O6S2/c13-7(14,9(17,18)11(21,22)23)5-33(27,28)31-3-1-2-4-32-34(29,30)6-8(15,16)10(19,20)12(24,25)26/h1-6H2
InChIKeyNXKIVJLLQJKJGE-UHFFFAOYSA-N
XLogP4.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate (CID 21102797) is 4-(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 4-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The canonical SMILES for 4-(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)OCCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
The InChIKey is NXKIVJLLQJKJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F14O6S2/c13-7(14,9(17,18)11(21,22)23)5-33(27,28)31-3-1-2-4-32-34(29,30)6-8(15,16)10(19,20)12(24,25)26/h1-6H2.
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate?
4-(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 4.13, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate is sourced from PubChem (CID 21102797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).