2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid

C34H36F4O12S2 — CID 123700750

IUPAC2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc1.C=Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C22H24F2O7S.C12H12F2O5S/c1-2-14-3-5-17(6-4-14)18(25)31-21-10-15-7-16(11-21)9-20(8-15,12-21)13-30-19(26)22(23,24)32(27,28)29;1-3-9-4-6-10(7-5-9)11(15)19-8(2)12(13,14)20(16,17)18/h2-6,15-16H,1,7-13H2,(H,27,28,29);3-8H,1H2,2H3,(H,16,17,18)
InChIKeyCZEYFTRWDJVFFA-UHFFFAOYSA-N
MW776.78 g/mol
LogP6.20
Rot. Bonds12

About 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid

2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 123700750) has the molecular formula C34H36F4O12S2 and a molecular weight of 776.78 g/mol. Its IUPAC name is 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID123700750
Molecular FormulaC34H36F4O12S2
Molecular Weight776.78 g/mol
Exact Mass776.16
IUPAC Name2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc1.C=Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C22H24F2O7S.C12H12F2O5S/c1-2-14-3-5-17(6-4-14)18(25)31-21-10-15-7-16(11-21)9-20(8-15,12-21)13-30-19(26)22(23,24)32(27,28)29;1-3-9-4-6-10(7-5-9)11(15)19-8(2)12(13,14)20(16,17)18/h2-6,15-16H,1,7-13H2,(H,27,28,29);3-8H,1H2,2H3,(H,16,17,18)
InChIKeyCZEYFTRWDJVFFA-UHFFFAOYSA-N
XLogP6.20
TPSA187.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.78
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid with MolForge

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Related Compounds

1,1,3,3,3-Pentafluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid
CID 23149372
2-[2-(1-Adamantylmethoxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 57673574
2-[2-(1-Adamantylmethoxycarbonyl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 57673575
[3-[(2,2-Difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate
CID 57760638
[3-[[2,2-Difluoro-2-(trioxidanylsulfanyl)acetyl]oxymethyl]-1-adamantyl] 4-methylbenzoate
CID 57760639
1,1-Difluoro-2-(4-phenylbenzoyl)oxypropane-1-sulfonic acid
CID 58226282
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] 4-methylbenzoate
CID 58226325
2-[[3-(4-Butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58363961
2-[[3-(4-Butan-2-ylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58363962
2-[[3-(4-Ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58364150
1,1-Difluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 58391648
1,1,3,3,3-Pentafluoro-2-[3-[4-(2-methylbutan-2-yl)benzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
CID 58391699

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid (CID 123700750) is 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid is C=Cc1ccc(C(=O)OC(C)C(F)(F)S(=O)(=O)O)cc1.C=Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)S(=O)(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is CZEYFTRWDJVFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O7S.C12H12F2O5S/c1-2-14-3-5-17(6-4-14)18(25)31-21-10-15-7-16(11-21)9-20(8-15,12-21)13-30-19(26)22(23,24)32(27,28)29;1-3-9-4-6-10(7-5-9)11(15)19-8(2)12(13,14)20(16,17)18/h2-6,15-16H,1,7-13H2,(H,27,28,29);3-8H,1H2,2H3,(H,16,17,18).
What are the key properties of 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid?
2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 776.78 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethenylbenzoyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid;2-(4-ethenylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 123700750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).