1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium

C69H89F2O14S2+ — CID 157130581

About 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium

1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium (PubChem CID 157130581) has the molecular formula C69H89F2O14S2+ and a molecular weight of 1244.59 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium
• PubChem CID: 157130581
• Molecular Formula: C69H89F2O14S2+
• Molecular Weight: 1244.59 g/mol
• Exact Mass: 1243.57
• IUPAC Name: 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium
• SMILES: CC1C2CCC(C2)C1CC(CC(C)(CC(C)(CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1CCOC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C51H74F2O14S.C18H15S/c1-28-33-7-8-34(17-33)38(28)18-35(40(54)66-48(6)36-13-29-11-30(15-36)16-37(48)14-29)23-46(4,43(57)65-39-9-10-63-41(39)55)25-47(5,24-45(2,3)42(56)64-27-51(52,53)68(60,61)62)44(58)67-50-21-31-12-32(22-50)20-49(59,19-31)26-50;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h28-39,59H,7-27H2,1-6H3,(H,60,61,62);1-15H/q;+1
• InChIKey: AJAFAJYKTBOYNZ-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 206.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.59
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium?

The IUPAC name of 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium (CID 157130581) is 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium.

What is the SMILES notation for 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium?

The canonical SMILES for 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium is CC1C2CCC(C2)C1CC(CC(C)(CC(C)(CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)O)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OC1CCOC1=O)C(=O)OC1(C)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium?

The InChIKey is AJAFAJYKTBOYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H74F2O14S.C18H15S/c1-28-33-7-8-34(17-33)38(28)18-35(40(54)66-48(6)36-13-29-11-30(15-36)16-37(48)14-29)23-46(4,43(57)65-39-9-10-63-41(39)55)25-47(5,24-45(2,3)42(56)64-27-51(52,53)68(60,61)62)44(58)67-50-21-31-12-32(22-50)20-49(59,19-31)26-50;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h28-39,59H,7-27H2,1-6H3,(H,60,61,62);1-15H/q;+1.

What are the key properties of 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium?

1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium has a molecular weight of 1244.59 g/mol, XLogP of 12.93, 21 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium is sourced from PubChem (CID 157130581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).