[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

C20H22F6O3S — CID 89251880

IUPAC[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22F6O3S/c1-17(21,22)19(23,24)20(25,26)30(27,28)29-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3
InChIKeyDCNRZVDGALZIQK-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.75
Rot. Bonds6

About [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate

[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (PubChem CID 89251880) has the molecular formula C20H22F6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
PubChem CID89251880
Molecular FormulaC20H22F6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H22F6O3S/c1-17(21,22)19(23,24)20(25,26)30(27,28)29-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3
InChIKeyDCNRZVDGALZIQK-UHFFFAOYSA-N
XLogP5.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The IUPAC name of [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate (CID 89251880) is [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate.
What is the SMILES notation for [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The canonical SMILES for [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
The InChIKey is DCNRZVDGALZIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6O3S/c1-17(21,22)19(23,24)20(25,26)30(27,28)29-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3.
What are the key properties of [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate?
[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate has a molecular weight of 456.45 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate is sourced from PubChem (CID 89251880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).