1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)

C68H66F4O16S4 — CID 158292451

About 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)

1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium) (PubChem CID 158292451) has the molecular formula C68H66F4O16S4 and a molecular weight of 1343.52 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)
• PubChem CID: 158292451
• Molecular Formula: C68H66F4O16S4
• Molecular Weight: 1343.52 g/mol
• Exact Mass: 1342.32
• IUPAC Name: 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)
• SMILES: C=C(C)C(=O)OC12CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])C3(CC1C(=O)O3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/2C18H15S.C17H22F2O7S.C15H16F2O9S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24;1-7(2)10(18)25-14-3-8(13(5-14)4-9(14)12(20)26-13)11(19)24-6-15(16,17)27(21,22)23/h2*1-15H;11-12H,1,3-9H2,2H3,(H,22,23,24);8-9H,1,3-6H2,2H3,(H,21,22,23)/q2*+1;;/p-2
• InChIKey: GLNHSKLFEISEIR-UHFFFAOYSA-L
• XLogP: 11.94
• TPSA: 245.90 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.52
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)?

The IUPAC name of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium) (CID 158292451) is 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium).

What is the SMILES notation for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)?

The canonical SMILES for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium) is C=C(C)C(=O)OC12CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])C3(CC1C(=O)O3)C2.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)?

The InChIKey is GLNHSKLFEISEIR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C17H22F2O7S.C15H16F2O9S/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10(2)13(20)26-16-6-11-3-12(7-16)5-15(4-11,8-16)14(21)25-9-17(18,19)27(22,23)24;1-7(2)10(18)25-14-3-8(13(5-14)4-9(14)12(20)26-13)11(19)24-6-15(16,17)27(21,22)23/h2*1-15H;11-12H,1,3-9H2,2H3,(H,22,23,24);8-9H,1,3-6H2,2H3,(H,21,22,23)/q2*+1;;/p-2.

What are the key properties of 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)?

1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium) has a molecular weight of 1343.52 g/mol, XLogP of 11.94, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 158292451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).