2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate

C106H81Br21F13O39S5-5 — CID 158332577

About 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate (PubChem CID 158332577) has the molecular formula C106H81Br21F13O39S5-5 and a molecular weight of 4064.07 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate
• PubChem CID: 158332577
• Molecular Formula: C106H81Br21F13O39S5-5
• Molecular Weight: 4064.07 g/mol
• Exact Mass: 4041.56
• IUPAC Name: 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate
• SMILES: CC(C)(C)c1ccc(C(=O)Oc2c(Br)cc(Br)cc2Br)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.CC(OC(=O)C1CC(C(=O)Oc2c(Br)cc(Br)cc2Br)CC(C(=O)Oc2c(Br)cc(Br)cc2Br)C1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)cc(C(=O)Oc2c(Br)cc(Br)cc2Br)c1)C(F)(F)S(=O)(=O)[O-].CC1(C)CC(C(=O)Oc2c(Br)cc(Br)cc2Br)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/C24H18Br6F2O9S.C24H12Br6F2O9S.C21H18Br3F3O7S.C19H20Br3F3O7S.C18H18Br3F3O7S/c2*1-9(24(31,32)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(27)5-13(25)6-16(19)28)4-12(3-10)23(35)41-20-17(29)7-14(26)8-18(20)30;1-20(2,3)10-4-5-12(18(28)34-17-14(23)7-11(22)8-15(17)24)13(6-10)19(29)33-16(21(25,26)27)9-35(30,31)32;20-10-7-13(21)16(14(22)8-10)32-18(27)12-6-4-2-1-3-5-11(12)17(26)31-15(19(23,24)25)9-33(28,29)30;1-17(2)5-9(15(25)30-13(18(22,23)24)7-32(27,28)29)10(6-17)16(26)31-14-11(20)3-8(19)4-12(14)21/h5-12H,2-4H2,1H3,(H,36,37,38);2-9H,1H3,(H,36,37,38);4-8,16H,9H2,1-3H3,(H,30,31,32);7-8,11-12,15H,1-6,9H2,(H,28,29,30);3-4,9-10,13H,5-7H2,1-2H3,(H,27,28,29)/p-5
• InChIKey: GQEORJCESUNMMA-UHFFFAOYSA-I
• XLogP: 32.82
• TPSA: 601.60 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 34
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4064.07
LogP ≤ 5	32.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate (CID 158332577) is 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate is CC(C)(C)c1ccc(C(=O)Oc2c(Br)cc(Br)cc2Br)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.CC(OC(=O)C1CC(C(=O)Oc2c(Br)cc(Br)cc2Br)CC(C(=O)Oc2c(Br)cc(Br)cc2Br)C1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(C(=O)Oc2c(Br)cc(Br)cc2Br)cc(C(=O)Oc2c(Br)cc(Br)cc2Br)c1)C(F)(F)S(=O)(=O)[O-].CC1(C)CC(C(=O)Oc2c(Br)cc(Br)cc2Br)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1.O=C(Oc1c(Br)cc(Br)cc1Br)C1CCCCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.

What is the InChIKey of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate?

The InChIKey is GQEORJCESUNMMA-UHFFFAOYSA-I. The full InChI is InChI=1S/C24H18Br6F2O9S.C24H12Br6F2O9S.C21H18Br3F3O7S.C19H20Br3F3O7S.C18H18Br3F3O7S/c2*1-9(24(31,32)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(27)5-13(25)6-16(19)28)4-12(3-10)23(35)41-20-17(29)7-14(26)8-18(20)30;1-20(2,3)10-4-5-12(18(28)34-17-14(23)7-11(22)8-15(17)24)13(6-10)19(29)33-16(21(25,26)27)9-35(30,31)32;20-10-7-13(21)16(14(22)8-10)32-18(27)12-6-4-2-1-3-5-11(12)17(26)31-15(19(23,24)25)9-33(28,29)30;1-17(2)5-9(15(25)30-13(18(22,23)24)7-32(27,28)29)10(6-17)16(26)31-14-11(20)3-8(19)4-12(14)21/h5-12H,2-4H2,1H3,(H,36,37,38);2-9H,1H3,(H,36,37,38);4-8,16H,9H2,1-3H3,(H,30,31,32);7-8,11-12,15H,1-6,9H2,(H,28,29,30);3-4,9-10,13H,5-7H2,1-2H3,(H,27,28,29)/p-5.

What are the key properties of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate?

2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 4064.07 g/mol, XLogP of 32.82, 34 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[5-tert-butyl-2-(2,4,6-tribromophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[4,4-dimethyl-2-(2,4,6-tribromophenoxy)carbonylcyclopentanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-tribromophenoxy)carbonylcyclooctanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158332577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).