2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

C118H95Br24F27O53S8-8 — CID 158796225

IUPAC2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(C)(CS(=O)(=O)[O-])OC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br.CC(C)(CS(=O)(=O)[O-])OC(=O)CCC(=O)Oc1c(Br)cc(Br)cc1Br.CC(C)(CS(=O)(=O)[O-])OC(=O)CCCCC(=O)Oc1c(Br)cc(Br)cc1Br.CC(CS(=O)(=O)[O-])(Oc1c(Br)cc(Br)cc1Br)C(F)(F)F.O=C(CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC1.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C18H15Br3F6O7S.C16H19Br3O7S.C15H11Br3F6O7S.C14H15Br3O7S.C14H13Br3O7S.C13H7Br3F6O7S.C10H8Br3F3O4S/c19-10-5-11(20)13(12(21)6-10)33-14(28)8-1-3-9(4-2-8)15(29)34-16(17(22,23)24,18(25,26)27)7-35(30,31)32;19-8-5-11(20)13(12(21)6-8)33-14(28)9-3-1-2-4-10(9)15(29)34-16(17(22,23)24,18(25,26)27)7-35(30,31)32;1-16(2,9-27(22,23)24)26-14(21)6-4-3-5-13(20)25-15-11(18)7-10(17)8-12(15)19;16-7-4-8(17)12(9(18)5-7)30-10(25)2-1-3-11(26)31-13(14(19,20)21,15(22,23)24)6-32(27,28)29;2*1-14(2,7-25(20,21)22)24-12(19)4-3-11(18)23-13-9(16)5-8(15)6-10(13)17;14-5-1-6(15)10(7(16)2-5)28-8(23)3-9(24)29-11(12(17,18)19,13(20,21)22)4-30(25,26)27;1-9(10(14,15)16,4-21(17,18)19)20-8-6(12)2-5(11)3-7(8)13/h5-6,8-9H,1-4,7H2,(H,30,31,32);5-6,9-10H,1-4,7H2,(H,30,31,32);7-8H,3-6,9H2,1-2H3,(H,22,23,24);4-5H,1-3,6H2,(H,27,28,29);5-6H,3-4,7H2,1-2H3,(H,20,21,22);3-6H,7H2,1-2H3,(H,20,21,22);1-2H,3-4H2,(H,25,26,27);2-3H,4H2,1H3,(H,17,18,19)/p-8/b;;;;;4-3+;;
InChIKeyISWYCKXBENMXKU-CSHQTKDRSA-F
MW5048.18 g/mol
LogP35.85
Rot. Bonds52

About 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate

2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 158796225) has the molecular formula C118H95Br24F27O53S8-8 and a molecular weight of 5048.18 g/mol. Its IUPAC name is 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID158796225
Molecular FormulaC118H95Br24F27O53S8-8
Molecular Weight5048.18 g/mol
Exact Mass5022.25
IUPAC Name2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
SMILESCC(C)(CS(=O)(=O)[O-])OC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br.CC(C)(CS(=O)(=O)[O-])OC(=O)CCC(=O)Oc1c(Br)cc(Br)cc1Br.CC(C)(CS(=O)(=O)[O-])OC(=O)CCCCC(=O)Oc1c(Br)cc(Br)cc1Br.CC(CS(=O)(=O)[O-])(Oc1c(Br)cc(Br)cc1Br)C(F)(F)F.O=C(CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC1.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C18H15Br3F6O7S.C16H19Br3O7S.C15H11Br3F6O7S.C14H15Br3O7S.C14H13Br3O7S.C13H7Br3F6O7S.C10H8Br3F3O4S/c19-10-5-11(20)13(12(21)6-10)33-14(28)8-1-3-9(4-2-8)15(29)34-16(17(22,23)24,18(25,26)27)7-35(30,31)32;19-8-5-11(20)13(12(21)6-8)33-14(28)9-3-1-2-4-10(9)15(29)34-16(17(22,23)24,18(25,26)27)7-35(30,31)32;1-16(2,9-27(22,23)24)26-14(21)6-4-3-5-13(20)25-15-11(18)7-10(17)8-12(15)19;16-7-4-8(17)12(9(18)5-7)30-10(25)2-1-3-11(26)31-13(14(19,20)21,15(22,23)24)6-32(27,28)29;2*1-14(2,7-25(20,21)22)24-12(19)4-3-11(18)23-13-9(16)5-8(15)6-10(13)17;14-5-1-6(15)10(7(16)2-5)28-8(23)3-9(24)29-11(12(17,18)19,13(20,21)22)4-30(25,26)27;1-9(10(14,15)16,4-21(17,18)19)20-8-6(12)2-5(11)3-7(8)13/h5-6,8-9H,1-4,7H2,(H,30,31,32);5-6,9-10H,1-4,7H2,(H,30,31,32);7-8H,3-6,9H2,1-2H3,(H,22,23,24);4-5H,1-3,6H2,(H,27,28,29);5-6H,3-4,7H2,1-2H3,(H,20,21,22);3-6H,7H2,1-2H3,(H,20,21,22);1-2H,3-4H2,(H,25,26,27);2-3H,4H2,1H3,(H,17,18,19)/p-8/b;;;;;4-3+;;
InChIKeyISWYCKXBENMXKU-CSHQTKDRSA-F
XLogP35.85
TPSA835.03 Ų
H-Bond Donors
H-Bond Acceptors53
Rotatable Bonds52
Heavy Atoms230
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005048.18
LogP ≤ 535.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate (CID 158796225) is 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is CC(C)(CS(=O)(=O)[O-])OC(=O)/C=C/C(=O)Oc1c(Br)cc(Br)cc1Br.CC(C)(CS(=O)(=O)[O-])OC(=O)CCC(=O)Oc1c(Br)cc(Br)cc1Br.CC(C)(CS(=O)(=O)[O-])OC(=O)CCCCC(=O)Oc1c(Br)cc(Br)cc1Br.CC(CS(=O)(=O)[O-])(Oc1c(Br)cc(Br)cc1Br)C(F)(F)F.O=C(CC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC1.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is ISWYCKXBENMXKU-CSHQTKDRSA-F. The full InChI is InChI=1S/2C18H15Br3F6O7S.C16H19Br3O7S.C15H11Br3F6O7S.C14H15Br3O7S.C14H13Br3O7S.C13H7Br3F6O7S.C10H8Br3F3O4S/c19-10-5-11(20)13(12(21)6-10)33-14(28)8-1-3-9(4-2-8)15(29)34-16(17(22,23)24,18(25,26)27)7-35(30,31)32;19-8-5-11(20)13(12(21)6-8)33-14(28)9-3-1-2-4-10(9)15(29)34-16(17(22,23)24,18(25,26)27)7-35(30,31)32;1-16(2,9-27(22,23)24)26-14(21)6-4-3-5-13(20)25-15-11(18)7-10(17)8-12(15)19;16-7-4-8(17)12(9(18)5-7)30-10(25)2-1-3-11(26)31-13(14(19,20)21,15(22,23)24)6-32(27,28)29;2*1-14(2,7-25(20,21)22)24-12(19)4-3-11(18)23-13-9(16)5-8(15)6-10(13)17;14-5-1-6(15)10(7(16)2-5)28-8(23)3-9(24)29-11(12(17,18)19,13(20,21)22)4-30(25,26)27;1-9(10(14,15)16,4-21(17,18)19)20-8-6(12)2-5(11)3-7(8)13/h5-6,8-9H,1-4,7H2,(H,30,31,32);5-6,9-10H,1-4,7H2,(H,30,31,32);7-8H,3-6,9H2,1-2H3,(H,22,23,24);4-5H,1-3,6H2,(H,27,28,29);5-6H,3-4,7H2,1-2H3,(H,20,21,22);3-6H,7H2,1-2H3,(H,20,21,22);1-2H,3-4H2,(H,25,26,27);2-3H,4H2,1H3,(H,17,18,19)/p-8/b;;;;;4-3+;;.
What are the key properties of 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate?
2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 5048.18 g/mol, XLogP of 35.85, 52 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-oxo-4-(2,4,6-tribromophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[(E)-4-oxo-4-(2,4,6-tribromophenoxy)but-2-enoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-tribromophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-(2,4,6-tribromophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-tribromophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 158796225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).