2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)

C126H126F8O25S8 — CID 157170259

About 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)

2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium) (PubChem CID 157170259) has the molecular formula C126H126F8O25S8 and a molecular weight of 2448.89 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)
• PubChem CID: 157170259
• Molecular Formula: C126H126F8O25S8
• Molecular Weight: 2448.89 g/mol
• Exact Mass: 2446.62
• IUPAC Name: 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=C1OC2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H23S.C19H17S.2C18H15S.C15H22F2O5S.C12H14F2O7S.C12H14F2O6S.C10H10F2O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2,22-12(18)15(16,17)23(19,20)21)14-6-9-3-10(7-14)5-11(4-9)8-14;13-12(14,22(17,18)19)10(16)21-11-3-6-1-7(4-11)9(15)20-8(2-6)5-11;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4-17H,1-3H3;2-15H,1H3;2*1-15H;9-11H,3-8H2,1-2H3,(H,19,20,21);6-8H,1-5H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
• InChIKey: ANJNKCSYASUTAV-UHFFFAOYSA-J
• XLogP: 24.37
• TPSA: 403.67 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2448.89
LogP ≤ 5	24.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

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 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)?

The IUPAC name of 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium) (CID 157170259) is 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium).

What is the SMILES notation for 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)?

The canonical SMILES for 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(OC(=O)C(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=C1OC2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)?

The InChIKey is ANJNKCSYASUTAV-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23S.C19H17S.2C18H15S.C15H22F2O5S.C12H14F2O7S.C12H14F2O6S.C10H10F2O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(2,22-12(18)15(16,17)23(19,20)21)14-6-9-3-10(7-14)5-11(4-9)8-14;13-12(14,22(17,18)19)10(16)21-11-3-6-1-7(4-11)9(15)20-8(2-6)5-11;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4-17H,1-3H3;2-15H,1H3;2*1-15H;9-11H,3-8H2,1-2H3,(H,19,20,21);6-8H,1-5H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4.

What are the key properties of 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)?

2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium) has a molecular weight of 2448.89 g/mol, XLogP of 24.37, 25 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium) is sourced from PubChem (CID 157170259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).