2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium

C40H46F3O6S2+ — CID 88851141

IUPAC2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)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)C1CC2CCC1C2
InChIInChI=1S/C22H32F2O6S.C18H14FS/c23-22(24,31(26,27)28)12-29-11-19(30-20(25)18-7-13-1-2-17(18)6-13)21-8-14-3-15(9-21)5-16(4-14)10-21;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h13-19H,1-12H2,(H,26,27,28);1-14H/q;+1
InChIKeyWJGJEARLPHLMEK-UHFFFAOYSA-N
MW743.93 g/mol
LogP8.97
Rot. Bonds11

About 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium

2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium (PubChem CID 88851141) has the molecular formula C40H46F3O6S2+ and a molecular weight of 743.93 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium
PubChem CID88851141
Molecular FormulaC40H46F3O6S2+
Molecular Weight743.93 g/mol
Exact Mass743.27
IUPAC Name2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)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)C1CC2CCC1C2
InChIInChI=1S/C22H32F2O6S.C18H14FS/c23-22(24,31(26,27)28)12-29-11-19(30-20(25)18-7-13-1-2-17(18)6-13)21-8-14-3-15(9-21)5-16(4-14)10-21;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h13-19H,1-12H2,(H,26,27,28);1-14H/q;+1
InChIKeyWJGJEARLPHLMEK-UHFFFAOYSA-N
XLogP8.97
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 58.97
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium?
The IUPAC name of 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium (CID 88851141) is 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium?
The canonical SMILES for 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)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)C1CC2CCC1C2.
What is the InChIKey of 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium?
The InChIKey is WJGJEARLPHLMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O6S.C18H14FS/c23-22(24,31(26,27)28)12-29-11-19(30-20(25)18-7-13-1-2-17(18)6-13)21-8-14-3-15(9-21)5-16(4-14)10-21;19-17-13-7-8-14-18(17)20(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h13-19H,1-12H2,(H,26,27,28);1-14H/q;+1.
What are the key properties of 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium?
2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium has a molecular weight of 743.93 g/mol, XLogP of 8.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-(bicyclo[2.2.1]heptane-2-carbonyloxy)ethoxy]-1,1-difluoroethanesulfonic acid;(2-fluorophenyl)-diphenylsulfanium is sourced from PubChem (CID 88851141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).