2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium

C43H50F3O6S2+ — CID 88851039

IUPAC2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium
SMILESFc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OC(COCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36F2O6S.C18H14FS/c26-25(27,34(29,30)31)14-32-13-21(23-7-15-1-16(8-23)3-17(2-15)9-23)33-22(28)24-10-18-4-19(11-24)6-20(5-18)12-24;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h15-21H,1-14H2,(H,29,30,31);1-14H/q;+1
InChIKeyDLOQKOZOILWYLF-UHFFFAOYSA-N
MW784.00 g/mol
LogP9.75
Rot. Bonds11

About 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium

2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium (PubChem CID 88851039) has the molecular formula C43H50F3O6S2+ and a molecular weight of 784.00 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium
PubChem CID88851039
Molecular FormulaC43H50F3O6S2+
Molecular Weight784.00 g/mol
Exact Mass783.30
IUPAC Name2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium
SMILESFc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OC(COCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H36F2O6S.C18H14FS/c26-25(27,34(29,30)31)14-32-13-21(23-7-15-1-16(8-23)3-17(2-15)9-23)33-22(28)24-10-18-4-19(11-24)6-20(5-18)12-24;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h15-21H,1-14H2,(H,29,30,31);1-14H/q;+1
InChIKeyDLOQKOZOILWYLF-UHFFFAOYSA-N
XLogP9.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.00
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
2-[2-(1-adamantyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonic acid
CID 88851004
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
CID 159550523
1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 130312904
(2-fluorophenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 87583026
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
3-(adamantane-1-carbonyloxy)-3-phenylpropanoic acid
CID 122607648
CID 159625635
CID 159625635
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309
3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
CID 175760951

Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium (CID 88851039) is 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium is Fc1ccccc1[S+](c1ccccc1)c1ccccc1.O=C(OC(COCC(F)(F)S(=O)(=O)O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium?
The InChIKey is DLOQKOZOILWYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2O6S.C18H14FS/c26-25(27,34(29,30)31)14-32-13-21(23-7-15-1-16(8-23)3-17(2-15)9-23)33-22(28)24-10-18-4-19(11-24)6-20(5-18)12-24;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h15-21H,1-14H2,(H,29,30,31);1-14H/q;+1.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium?
2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium has a molecular weight of 784.00 g/mol, XLogP of 9.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)-2-(1-adamantyl)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium is sourced from PubChem (CID 88851039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).