2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C133H170F2O32S7 — CID 157234786

About 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate

2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 157234786) has the molecular formula C133H170F2O32S7 and a molecular weight of 2543.26 g/mol. Its IUPAC name is 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• PubChem CID: 157234786
• Molecular Formula: C133H170F2O32S7
• Molecular Weight: 2543.26 g/mol
• Exact Mass: 2540.97
• IUPAC Name: 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCC(=O)OCCS(=O)(=O)[O-])c(C)c2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3C(O2)C1OS3(=O)=O
• InChI: InChI=1S/C26H28O6S2.C24H22F2O6S2.C19H17S.C18H30O2.C16H26O3.C12H22O2.C10H16O4.C8H10O9S2/c1-18-5-9-22(10-6-18)33(23-11-7-19(2)8-12-23)24-15-20(3)26(21(4)16-24)32-17-25(27)31-13-14-34(28,29)30;1-17-13-21(33(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)31-15-22(27)32-16-24(25,26)34(28,29)30;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;9-5(2-18(10,11)12)16-6-3-1-4-7(15-3)8(6)17-19(4,13)14/h5-12,15-16H,13-14,17H2,1-4H3;3-14H,15-16H2,1-2H3;2-15H,1H3;12-15H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-9H2,1-4H3;7H,4-6H2,1-3H3;3-4,6-8H,1-2H2,(H,10,11,12)/q;;+1;;;;;/p-1
• InChIKey: AUMWAPNTSVOSKD-UHFFFAOYSA-M
• XLogP: 23.94
• TPSA: 473.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2543.26
LogP ≤ 5	23.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The IUPAC name of 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 157234786) is 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

What is the SMILES notation for 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The canonical SMILES for 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2cc(C)c(OCC(=O)OCCS(=O)(=O)[O-])c(C)c2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3C(O2)C1OS3(=O)=O.

What is the InChIKey of 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

The InChIKey is AUMWAPNTSVOSKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28O6S2.C24H22F2O6S2.C19H17S.C18H30O2.C16H26O3.C12H22O2.C10H16O4.C8H10O9S2/c1-18-5-9-22(10-6-18)33(23-11-7-19(2)8-12-23)24-15-20(3)26(21(4)16-24)32-17-25(27)31-13-14-34(28,29)30;1-17-13-21(33(19-9-5-3-6-10-19)20-11-7-4-8-12-20)14-18(2)23(17)31-15-22(27)32-16-24(25,26)34(28,29)30;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;9-5(2-18(10,11)12)16-6-3-1-4-7(15-3)8(6)17-19(4,13)14/h5-12,15-16H,13-14,17H2,1-4H3;3-14H,15-16H2,1-2H3;2-15H,1H3;12-15H,5-11H2,1-4H3;11-12,18H,4-10H2,1-3H3;5-9H2,1-4H3;7H,4-6H2,1-3H3;3-4,6-8H,1-2H2,(H,10,11,12)/q;;+1;;;;;/p-1.

What are the key properties of 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate?

2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 2543.26 g/mol, XLogP of 23.94, 37 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-bis(4-methylphenyl)sulfonio-2,6-dimethylphenoxy]acetyl]oxyethanesulfonate;2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethanesulfonate;2-[2-(4-diphenylsulfonio-2,6-dimethylphenoxy)acetyl]oxy-1,1-difluoroethanesulfonate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157234786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).