3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C19H20F6O6S2 — CID 87413245

IUPAC3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H20F6O6S2/c20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,26,27,28)
InChIKeyLGAOXXWCDJYDDA-UHFFFAOYSA-N
MW522.49 g/mol
LogP4.57
Rot. Bonds7

About 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 87413245) has the molecular formula C19H20F6O6S2 and a molecular weight of 522.49 g/mol. Its IUPAC name is 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID87413245
Molecular FormulaC19H20F6O6S2
Molecular Weight522.49 g/mol
Exact Mass522.06
IUPAC Name3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H20F6O6S2/c20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,26,27,28)
InChIKeyLGAOXXWCDJYDDA-UHFFFAOYSA-N
XLogP4.57
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 87413245) is 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is LGAOXXWCDJYDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6O6S2/c20-17(21,18(22,23)32(26,27)28)19(24,25)33(29,30)31-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2,(H,26,27,28).
What are the key properties of 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 522.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantyl)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 87413245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).