3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate

C123H124F27O41S5-5 — CID 158074062

About 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate

3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate (PubChem CID 158074062) has the molecular formula C123H124F27O41S5-5 and a molecular weight of 2931.58 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
• PubChem CID: 158074062
• Molecular Formula: C123H124F27O41S5-5
• Molecular Weight: 2931.58 g/mol
• Exact Mass: 2929.58
• IUPAC Name: 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
• SMILES: Cc1cc(C)c(OC(=O)C(C)(C(=O)Oc2c(C)cc(C)cc2C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)c2cc(C(=O)Oc3c(C)cc(C)cc3C)c(C(=O)OC(C)(CS(=O)(=O)[O-])C(F)(F)F)cc2C(=O)Oc2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC2)cc1.Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C41H41F3O11S.C27H28F6O9S.C20H22F6O7S.C18H20F6O7S.C17H18F6O7S/c1-20-11-23(4)33(24(5)12-20)52-36(45)29-17-31(38(47)54-35-27(8)15-22(3)16-28(35)9)32(39(48)55-40(10,41(42,43)44)19-56(49,50)51)18-30(29)37(46)53-34-25(6)13-21(2)14-26(34)7;1-13-8-15(3)19(16(4)9-13)40-21(34)24(7,22(35)41-20-17(5)10-14(2)11-18(20)6)23(36)42-25(26(28,29)30,27(31,32)33)12-43(37,38)39;1-12-2-4-13(5-3-12)10-32-16(27)14-6-8-15(9-7-14)17(28)33-18(19(21,22)23,20(24,25)26)11-34(29,30)31;1-12-5-7-13(8-6-12)9-10-30-14(25)3-2-4-15(26)31-16(17(19,20)21,18(22,23)24)11-32(27,28)29;1-11-5-2-3-6-12(11)9-29-13(24)7-4-8-14(25)30-15(16(18,19)20,17(21,22)23)10-31(26,27)28/h11-18H,19H2,1-10H3,(H,49,50,51);8-11H,12H2,1-7H3,(H,37,38,39);2-5,14-15H,6-11H2,1H3,(H,29,30,31);5-8H,2-4,9-11H2,1H3,(H,27,28,29);2-3,5-6H,4,7-10H2,1H3,(H,26,27,28)/p-5
• InChIKey: FMDTWSZDKALMJB-UHFFFAOYSA-I
• XLogP: 23.31
• TPSA: 627.90 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 44
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2931.58
LogP ≤ 5	23.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?

The IUPAC name of 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate (CID 158074062) is 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?

The canonical SMILES for 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate is Cc1cc(C)c(OC(=O)C(C)(C(=O)Oc2c(C)cc(C)cc2C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c(C)c1.Cc1cc(C)c(OC(=O)c2cc(C(=O)Oc3c(C)cc(C)cc3C)c(C(=O)OC(C)(CS(=O)(=O)[O-])C(F)(F)F)cc2C(=O)Oc2c(C)cc(C)cc2C)c(C)c1.Cc1ccc(CCOC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(COC(=O)C2CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC2)cc1.Cc1ccccc1COC(=O)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?

The InChIKey is FMDTWSZDKALMJB-UHFFFAOYSA-I. The full InChI is InChI=1S/C41H41F3O11S.C27H28F6O9S.C20H22F6O7S.C18H20F6O7S.C17H18F6O7S/c1-20-11-23(4)33(24(5)12-20)52-36(45)29-17-31(38(47)54-35-27(8)15-22(3)16-28(35)9)32(39(48)55-40(10,41(42,43)44)19-56(49,50)51)18-30(29)37(46)53-34-25(6)13-21(2)14-26(34)7;1-13-8-15(3)19(16(4)9-13)40-21(34)24(7,22(35)41-20-17(5)10-14(2)11-18(20)6)23(36)42-25(26(28,29)30,27(31,32)33)12-43(37,38)39;1-12-2-4-13(5-3-12)10-32-16(27)14-6-8-15(9-7-14)17(28)33-18(19(21,22)23,20(24,25)26)11-34(29,30)31;1-12-5-7-13(8-6-12)9-10-30-14(25)3-2-4-15(26)31-16(17(19,20)21,18(22,23)24)11-32(27,28)29;1-11-5-2-3-6-12(11)9-29-13(24)7-4-8-14(25)30-15(16(18,19)20,17(21,22)23)10-31(26,27)28/h11-18H,19H2,1-10H3,(H,49,50,51);8-11H,12H2,1-7H3,(H,37,38,39);2-5,14-15H,6-11H2,1H3,(H,29,30,31);5-8H,2-4,9-11H2,1H3,(H,27,28,29);2-3,5-6H,4,7-10H2,1H3,(H,26,27,28)/p-5.

What are the key properties of 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?

3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate has a molecular weight of 2931.58 g/mol, XLogP of 23.31, 44 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-trimethylphenoxy)-2-(2,4,6-trimethylphenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[2-(4-methylphenyl)ethoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-[(4-methylphenyl)methoxycarbonyl]cyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[5-[(2-methylphenyl)methoxy]-5-oxopentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-trimethylphenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158074062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).