bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium

C77H86F4O13S4 — CID 157107074

About bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium

bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium (PubChem CID 157107074) has the molecular formula C77H86F4O13S4 and a molecular weight of 1423.78 g/mol. Its IUPAC name is bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium.

Molecular Properties

• Compound Name: bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium
• PubChem CID: 157107074
• Molecular Formula: C77H86F4O13S4
• Molecular Weight: 1423.78 g/mol
• Exact Mass: 1422.49
• IUPAC Name: bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium
• SMILES: Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OCC(F)(F)SOO[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)SOO[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C33H37O3S.C18H15S.2C13H18F2O5S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,21-20-19-17)7-18-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-15,24-27H,16-21H2,1-3H3;1-15H;2*8-10,17H,1-7H2/q2*+1;;/p-2
• InChIKey: AGKMYUDGOIUJAT-UHFFFAOYSA-L
• XLogP: 16.74
• TPSA: 171.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.78
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium?

The IUPAC name of bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium (CID 157107074) is bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium.

What is the SMILES notation for bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium?

The canonical SMILES for bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.O=C(OCC(F)(F)SOO[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)SOO[O-])C12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium?

The InChIKey is AGKMYUDGOIUJAT-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H37O3S.C18H15S.2C13H18F2O5S/c1-22-14-30(37(28-10-6-4-7-11-28)29-12-8-5-9-13-29)15-23(2)32(22)35-21-31(34)36-33(3)26-17-24-16-25(19-26)20-27(33)18-24;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(15,21-20-19-17)7-18-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h4-15,24-27H,16-21H2,1-3H3;1-15H;2*8-10,17H,1-7H2/q2*+1;;/p-2.

What are the key properties of bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium?

bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium has a molecular weight of 1423.78 g/mol, XLogP of 16.74, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2,2-difluoro-2-oxidoperoxysulfanylethyl) adamantane-1-carboxylate);[3,5-dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;triphenylsulfanium is sourced from PubChem (CID 157107074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).