4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate

C12H14F12O6S2 — CID 21102800

IUPAC4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)F)OCCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H14F12O6S2/c13-7(14)11(21,22)9(17,18)5-31(25,26)29-3-1-2-4-30-32(27,28)6-10(19,20)12(23,24)8(15)16/h7-8H,1-6H2
InChIKeyPYTOMQLNFITRJZ-UHFFFAOYSA-N
MW546.35 g/mol
LogP3.53
Rot. Bonds15

About 4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate

4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate (PubChem CID 21102800) has the molecular formula C12H14F12O6S2 and a molecular weight of 546.35 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate.

Molecular Properties

Compound Name4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
PubChem CID21102800
Molecular FormulaC12H14F12O6S2
Molecular Weight546.35 g/mol
Exact Mass546.00
IUPAC Name4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate
SMILESO=S(=O)(CC(F)(F)C(F)(F)C(F)F)OCCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H14F12O6S2/c13-7(14)11(21,22)9(17,18)5-31(25,26)29-3-1-2-4-30-32(27,28)6-10(19,20)12(23,24)8(15)16/h7-8H,1-6H2
InChIKeyPYTOMQLNFITRJZ-UHFFFAOYSA-N
XLogP3.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.35
LogP ≤ 53.53
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-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?
The IUPAC name of 4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate (CID 21102800) is 4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate.
What is the SMILES notation for 4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?
The canonical SMILES for 4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate is O=S(=O)(CC(F)(F)C(F)(F)C(F)F)OCCCCOS(=O)(=O)CC(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?
The InChIKey is PYTOMQLNFITRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F12O6S2/c13-7(14)11(21,22)9(17,18)5-31(25,26)29-3-1-2-4-30-32(27,28)6-10(19,20)12(23,24)8(15)16/h7-8H,1-6H2.
What are the key properties of 4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate?
4-(2,2,3,3,4,4-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate has a molecular weight of 546.35 g/mol, XLogP of 3.53, 15 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-hexafluorobutylsulfonyloxy)butyl 2,2,3,3,4,4-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 21102800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).