2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate

C97H70Br18F17O46S9-9 — CID 157245421

About 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate

2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate (PubChem CID 157245421) has the molecular formula C97H70Br18F17O46S9-9 and a molecular weight of 4021.42 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate
• PubChem CID: 157245421
• Molecular Formula: C97H70Br18F17O46S9-9
• Molecular Weight: 4021.42 g/mol
• Exact Mass: 4001.57
• IUPAC Name: 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate
• SMILES: O=C(CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(CS(=O)(=O)[O-])OCc1ccc(Br)cc1.O=C(CS(=O)(=O)[O-])OCc1cccc(Br)c1.O=C(CS(=O)(=O)[O-])OCc1ccccc1Br.O=C(Oc1c(Br)cc(Br)cc1Br)C1CC(C(=O)Oc2c(Br)cc(Br)cc2Br)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C1.O=S(=O)([O-])CC(Oc1c(Br)cc(Br)cc1Br)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccc(Br)cc1)C(F)(F)F.O=S(=O)([O-])CC(Oc1cccc(Br)c1)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccccc1Br)C(F)(F)F
• InChI: InChI=1S/C22H14Br6F2O8S.C12H8Br3F3O7S.C9H6Br3F3O4S.3C9H8BrF3O4S.3C9H9BrO5S/c23-11-4-13(25)17(14(26)5-11)37-20(32)9-1-8(19(31)22(29,30)39(34,35)36)2-10(3-9)21(33)38-18-15(27)6-12(24)7-16(18)28;13-5-1-6(14)11(7(15)2-5)25-10(20)3-9(19)24-8(12(16,17)18)4-26(21,22)23;10-4-1-5(11)8(6(12)2-4)19-7(9(13,14)15)3-20(16,17)18;10-6-1-3-7(4-2-6)17-8(9(11,12)13)5-18(14,15)16;10-6-2-1-3-7(4-6)17-8(9(11,12)13)5-18(14,15)16;10-6-3-1-2-4-7(6)17-8(9(11,12)13)5-18(14,15)16;10-8-3-1-7(2-4-8)5-15-9(11)6-16(12,13)14;10-8-3-1-2-7(4-8)5-15-9(11)6-16(12,13)14;10-8-4-2-1-3-7(8)5-15-9(11)6-16(12,13)14/h4-10H,1-3H2,(H,34,35,36);1-2,8H,3-4H2,(H,21,22,23);1-2,7H,3H2,(H,16,17,18);3*1-4,8H,5H2,(H,14,15,16);3*1-4H,5-6H2,(H,12,13,14)/p-9
• InChIKey: AVRWLXVUJQICOS-UHFFFAOYSA-E
• XLogP: 24.65
• TPSA: 752.89 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 41
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4021.42
LogP ≤ 5	24.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

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]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate (CID 157245421) is 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate is O=C(CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(Br)cc(Br)cc1Br.O=C(CS(=O)(=O)[O-])OCc1ccc(Br)cc1.O=C(CS(=O)(=O)[O-])OCc1cccc(Br)c1.O=C(CS(=O)(=O)[O-])OCc1ccccc1Br.O=C(Oc1c(Br)cc(Br)cc1Br)C1CC(C(=O)Oc2c(Br)cc(Br)cc2Br)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C1.O=S(=O)([O-])CC(Oc1c(Br)cc(Br)cc1Br)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccc(Br)cc1)C(F)(F)F.O=S(=O)([O-])CC(Oc1cccc(Br)c1)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccccc1Br)C(F)(F)F.

What is the InChIKey of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate?

The InChIKey is AVRWLXVUJQICOS-UHFFFAOYSA-E. The full InChI is InChI=1S/C22H14Br6F2O8S.C12H8Br3F3O7S.C9H6Br3F3O4S.3C9H8BrF3O4S.3C9H9BrO5S/c23-11-4-13(25)17(14(26)5-11)37-20(32)9-1-8(19(31)22(29,30)39(34,35)36)2-10(3-9)21(33)38-18-15(27)6-12(24)7-16(18)28;13-5-1-6(14)11(7(15)2-5)25-10(20)3-9(19)24-8(12(16,17)18)4-26(21,22)23;10-4-1-5(11)8(6(12)2-4)19-7(9(13,14)15)3-20(16,17)18;10-6-1-3-7(4-2-6)17-8(9(11,12)13)5-18(14,15)16;10-6-2-1-3-7(4-6)17-8(9(11,12)13)5-18(14,15)16;10-6-3-1-2-4-7(6)17-8(9(11,12)13)5-18(14,15)16;10-8-3-1-7(2-4-8)5-15-9(11)6-16(12,13)14;10-8-3-1-2-7(4-8)5-15-9(11)6-16(12,13)14;10-8-4-2-1-3-7(8)5-15-9(11)6-16(12,13)14/h4-10H,1-3H2,(H,34,35,36);1-2,8H,3-4H2,(H,21,22,23);1-2,7H,3H2,(H,16,17,18);3*1-4,8H,5H2,(H,14,15,16);3*1-4H,5-6H2,(H,12,13,14)/p-9.

What are the key properties of 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate?

2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate has a molecular weight of 4021.42 g/mol, XLogP of 24.65, 41 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-tribromophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-(2-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(3-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-(4-bromophenoxy)-3,3,3-trifluoropropane-1-sulfonate;2-[(2-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-bromophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-bromophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-tribromophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-tribromophenoxy)propane-1-sulfonate is sourced from PubChem (CID 157245421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).