2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C23H27F5O5S — CID 58491412

IUPAC2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OC(C)OC23CC4CC(C2)CC(C(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C4)C3)cc1
InChIInChI=1S/C23H27F5O5S/c1-3-15-4-6-18(7-5-15)32-14(2)33-21-11-16-8-17(12-21)10-20(9-16,13-21)19(22(24,25)26)23(27,28)34(29,30)31/h3-7,14,16-17,19H,1,8-13H2,2H3,(H,29,30,31)
InChIKeyMGLSLBSQUNYVTF-UHFFFAOYSA-N
MW510.52 g/mol
LogP6.07
Rot. Bonds8

About 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 58491412) has the molecular formula C23H27F5O5S and a molecular weight of 510.52 g/mol. Its IUPAC name is 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID58491412
Molecular FormulaC23H27F5O5S
Molecular Weight510.52 g/mol
Exact Mass510.15
IUPAC Name2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(OC(C)OC23CC4CC(C2)CC(C(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C4)C3)cc1
InChIInChI=1S/C23H27F5O5S/c1-3-15-4-6-18(7-5-15)32-14(2)33-21-11-16-8-17(12-21)10-20(9-16,13-21)19(22(24,25)26)23(27,28)34(29,30)31/h3-7,14,16-17,19H,1,8-13H2,2H3,(H,29,30,31)
InChIKeyMGLSLBSQUNYVTF-UHFFFAOYSA-N
XLogP6.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 58491412) is 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is C=Cc1ccc(OC(C)OC23CC4CC(C2)CC(C(C(F)(F)F)C(F)(F)S(=O)(=O)O)(C4)C3)cc1.
What is the InChIKey of 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is MGLSLBSQUNYVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5O5S/c1-3-15-4-6-18(7-5-15)32-14(2)33-21-11-16-8-17(12-21)10-20(9-16,13-21)19(22(24,25)26)23(27,28)34(29,30)31/h3-7,14,16-17,19H,1,8-13H2,2H3,(H,29,30,31).
What are the key properties of 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 510.52 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58491412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).