2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate

C103H52Br27F15O38S4-4 — CID 157090697

About 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate (PubChem CID 157090697) has the molecular formula C103H52Br27F15O38S4-4 and a molecular weight of 4468.16 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
• PubChem CID: 157090697
• Molecular Formula: C103H52Br27F15O38S4-4
• Molecular Weight: 4468.16 g/mol
• Exact Mass: 4439.88
• IUPAC Name: 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate
• SMILES: CC(C(=O)Oc1c(Br)cc(Br)cc1Br)(C(=O)Oc1c(Br)cc(Br)cc1Br)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CC(C(=O)Oc2c(Br)cc(Br)cc2Br)CC(C(=O)Oc2c(Br)cc(Br)cc2Br)C1)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)c(C(=O)Oc2c(Br)cc(Br)cc2Br)cc1C(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)cc(C(=O)Oc2c(Br)cc(Br)cc2Br)c1)C(F)(F)F
• InChI: InChI=1S/C32H14Br9F3O11S.C25H19Br6F3O9S.C25H13Br6F3O9S.C21H10Br6F6O9S/c1-31(32(42,43)44,10-56(49,50)51)55-30(48)17-9-15(28(46)53-25-20(38)4-12(34)5-21(25)39)14(27(45)52-24-18(36)2-11(33)3-19(24)37)8-16(17)29(47)54-26-22(40)6-13(35)7-23(26)41;2*1-24(25(32,33)34,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(28)5-13(26)6-16(19)29)2-11(4-12)22(36)42-20-17(30)7-14(27)8-18(20)31;1-18(15(34)40-13-9(24)2-7(22)3-10(13)25,16(35)41-14-11(26)4-8(23)5-12(14)27)17(36)42-19(20(28,29)30,21(31,32)33)6-43(37,38)39/h2-9H,10H2,1H3,(H,49,50,51);5-8,10-12H,2-4,9H2,1H3,(H,38,39,40);2-8H,9H2,1H3,(H,38,39,40);2-5H,6H2,1H3,(H,37,38,39)/p-4
• InChIKey: AEPZQQRFKXXGGS-UHFFFAOYSA-J
• XLogP: 36.90
• TPSA: 570.70 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4468.16
LogP ≤ 5	36.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

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 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate (CID 157090697) is 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate is CC(C(=O)Oc1c(Br)cc(Br)cc1Br)(C(=O)Oc1c(Br)cc(Br)cc1Br)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CC(C(=O)Oc2c(Br)cc(Br)cc2Br)CC(C(=O)Oc2c(Br)cc(Br)cc2Br)C1)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)c(C(=O)Oc2c(Br)cc(Br)cc2Br)cc1C(=O)Oc1c(Br)cc(Br)cc1Br)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)cc(C(=O)Oc2c(Br)cc(Br)cc2Br)c1)C(F)(F)F.

What is the InChIKey of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?

The InChIKey is AEPZQQRFKXXGGS-UHFFFAOYSA-J. The full InChI is InChI=1S/C32H14Br9F3O11S.C25H19Br6F3O9S.C25H13Br6F3O9S.C21H10Br6F6O9S/c1-31(32(42,43)44,10-56(49,50)51)55-30(48)17-9-15(28(46)53-25-20(38)4-12(34)5-21(25)39)14(27(45)52-24-18(36)2-11(33)3-19(24)37)8-16(17)29(47)54-26-22(40)6-13(35)7-23(26)41;2*1-24(25(32,33)34,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(28)5-13(26)6-16(19)29)2-11(4-12)22(36)42-20-17(30)7-14(27)8-18(20)31;1-18(15(34)40-13-9(24)2-7(22)3-10(13)25,16(35)41-14-11(26)4-8(23)5-12(14)27)17(36)42-19(20(28,29)30,21(31,32)33)6-43(37,38)39/h2-9H,10H2,1H3,(H,49,50,51);5-8,10-12H,2-4,9H2,1H3,(H,38,39,40);2-8H,9H2,1H3,(H,38,39,40);2-5H,6H2,1H3,(H,37,38,39)/p-4.

What are the key properties of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate?

2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate has a molecular weight of 4468.16 g/mol, XLogP of 36.90, 34 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-tribromophenoxy)-2-(2,4,6-tribromophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157090697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).