3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium)

C114H122F8O24S8 — CID 158216906

About 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium)

3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium) (PubChem CID 158216906) has the molecular formula C114H122F8O24S8 and a molecular weight of 2284.73 g/mol. Its IUPAC name is 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium)
• PubChem CID: 158216906
• Molecular Formula: C114H122F8O24S8
• Molecular Weight: 2284.73 g/mol
• Exact Mass: 2282.60
• IUPAC Name: 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium)
• SMILES: CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)COC1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C20H31O3S.3C18H15S.C13H18F2O5S.C10H10F2O7S.C9H8F2O5S.C8H14F2O4S/c1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;9-8(10,15(11,12)13)6-14-7-4-2-1-3-5-7/h7-10,19H,5-6,11-15H2,1-4H3;3*1-15H;8-10H,1-7H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17);1-5H,6H2,(H,13,14,15);7H,1-6H2,(H,11,12,13)/q4*+1;;;;/p-4
• InChIKey: GCTOJCQXUNVAHZ-UHFFFAOYSA-J
• XLogP: 22.56
• TPSA: 378.76 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2284.73
LogP ≤ 5	22.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium)?

The IUPAC name of 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium) (CID 158216906) is 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium) is CCCCOc1ccc(C(=O)C([S+]2CCOCC2)C(C)(C)C)cc1.O=C(CC(F)(F)S(=O)(=O)[O-])OC12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])c1ccccc1.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])C(F)(F)COC1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium)?

The InChIKey is GCTOJCQXUNVAHZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H31O3S.3C18H15S.C13H18F2O5S.C10H10F2O7S.C9H8F2O5S.C8H14F2O4S/c1-5-6-11-23-17-9-7-16(8-10-17)18(21)19(20(2,3)4)24-14-12-22-13-15-24;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13(15,21(17,18)19)7-11(16)20-12-4-8-1-9(5-12)3-10(2-8)6-12;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7;9-8(10,15(11,12)13)6-14-7-4-2-1-3-5-7/h7-10,19H,5-6,11-15H2,1-4H3;3*1-15H;8-10H,1-7H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17);1-5H,6H2,(H,13,14,15);7H,1-6H2,(H,11,12,13)/q4*+1;;;;/p-4.

What are the key properties of 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium)?

3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium) has a molecular weight of 2284.73 g/mol, XLogP of 22.56, 31 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonate;2-benzoyloxy-1,1-difluoroethanesulfonate;1-(4-butoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-cyclohexyloxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 158216906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).