2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate

C104H78Br17F7O48S8-8 — CID 158822142

About 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate

2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate (PubChem CID 158822142) has the molecular formula C104H78Br17F7O48S8-8 and a molecular weight of 3843.61 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate.

Molecular Properties

• Compound Name: 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate
• PubChem CID: 158822142
• Molecular Formula: C104H78Br17F7O48S8-8
• Molecular Weight: 3843.61 g/mol
• Exact Mass: 3824.75
• IUPAC Name: 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate
• SMILES: O=C(CS(=O)(=O)[O-])Oc1ccc(Br)cc1.O=C(CS(=O)(=O)[O-])Oc1ccc(Br)cc1Br.O=C(CS(=O)(=O)[O-])Oc1cccc(Br)c1.O=C(CS(=O)(=O)[O-])Oc1ccccc1Br.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1c(Br)cc(Br)cc1Br.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)S(=O)(=O)[O-])(C3)C2)c1c(Br)cc(Br)cc1Br.O=C(OC1C2CC3CC1CC(C2)C3OC(=O)C(F)(F)S(=O)(=O)[O-])c1c(Br)cc(Br)cc1Br.O=C(Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1)c1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/2C19H17Br3F2O7S.C19H18Br3FO7S.C15H7Br3F2O7S.C8H6Br2O5S.3C8H7BrO5S/c20-11-2-12(21)14(13(22)3-11)15(25)30-17-4-9-1-10(5-17)7-18(6-9,8-17)31-16(26)19(23,24)32(27,28)29;20-11-5-12(21)14(13(22)6-11)17(25)30-15-7-1-9-3-8(15)4-10(2-7)16(9)31-18(26)19(23,24)32(27,28)29;20-11-2-12(21)14(13(22)3-11)16(24)29-18-4-9-1-10(5-18)7-19(6-9,8-18)30-17(25)15(23)31(26,27)28;16-7-5-10(17)12(11(18)6-7)13(21)26-8-1-3-9(4-2-8)27-14(22)15(19,20)28(23,24)25;9-5-1-2-7(6(10)3-5)15-8(11)4-16(12,13)14;9-6-1-3-7(4-2-6)14-8(10)5-15(11,12)13;9-6-2-1-3-7(4-6)14-8(10)5-15(11,12)13;9-6-3-1-2-4-7(6)14-8(10)5-15(11,12)13/h2-3,9-10H,1,4-8H2,(H,27,28,29);5-10,15-16H,1-4H2,(H,27,28,29);2-3,9-10,15H,1,4-8H2,(H,26,27,28);1-6H,(H,23,24,25);1-3H,4H2,(H,12,13,14);3*1-4H,5H2,(H,11,12,13)/p-8
• InChIKey: IVZUWUBFUCVVKA-UHFFFAOYSA-F
• XLogP: 22.72
• TPSA: 773.20 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 32
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3843.61
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

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-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate?

The IUPAC name of 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate (CID 158822142) is 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate.

What is the SMILES notation for 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate?

The canonical SMILES for 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate is O=C(CS(=O)(=O)[O-])Oc1ccc(Br)cc1.O=C(CS(=O)(=O)[O-])Oc1ccc(Br)cc1Br.O=C(CS(=O)(=O)[O-])Oc1cccc(Br)c1.O=C(CS(=O)(=O)[O-])Oc1ccccc1Br.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1c(Br)cc(Br)cc1Br.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)S(=O)(=O)[O-])(C3)C2)c1c(Br)cc(Br)cc1Br.O=C(OC1C2CC3CC1CC(C2)C3OC(=O)C(F)(F)S(=O)(=O)[O-])c1c(Br)cc(Br)cc1Br.O=C(Oc1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1)c1c(Br)cc(Br)cc1Br.

What is the InChIKey of 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate?

The InChIKey is IVZUWUBFUCVVKA-UHFFFAOYSA-F. The full InChI is InChI=1S/2C19H17Br3F2O7S.C19H18Br3FO7S.C15H7Br3F2O7S.C8H6Br2O5S.3C8H7BrO5S/c20-11-2-12(21)14(13(22)3-11)15(25)30-17-4-9-1-10(5-17)7-18(6-9,8-17)31-16(26)19(23,24)32(27,28)29;20-11-5-12(21)14(13(22)6-11)17(25)30-15-7-1-9-3-8(15)4-10(2-7)16(9)31-18(26)19(23,24)32(27,28)29;20-11-2-12(21)14(13(22)3-11)16(24)29-18-4-9-1-10(5-18)7-19(6-9,8-18)30-17(25)15(23)31(26,27)28;16-7-5-10(17)12(11(18)6-7)13(21)26-8-1-3-9(4-2-8)27-14(22)15(19,20)28(23,24)25;9-5-1-2-7(6(10)3-5)15-8(11)4-16(12,13)14;9-6-1-3-7(4-2-6)14-8(10)5-15(11,12)13;9-6-2-1-3-7(4-6)14-8(10)5-15(11,12)13;9-6-3-1-2-4-7(6)14-8(10)5-15(11,12)13/h2-3,9-10H,1,4-8H2,(H,27,28,29);5-10,15-16H,1-4H2,(H,27,28,29);2-3,9-10,15H,1,4-8H2,(H,26,27,28);1-6H,(H,23,24,25);1-3H,4H2,(H,12,13,14);3*1-4H,5H2,(H,11,12,13)/p-8.

What are the key properties of 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate?

2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate has a molecular weight of 3843.61 g/mol, XLogP of 22.72, 32 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromophenoxy)-2-oxoethanesulfonate;2-(3-bromophenoxy)-2-oxoethanesulfonate;2-(4-bromophenoxy)-2-oxoethanesulfonate;2-(2,4-dibromophenoxy)-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[6-(2,4,6-tribromobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxyphenoxy]ethanesulfonate;1-fluoro-2-oxo-2-[[3-(2,4,6-tribromobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate is sourced from PubChem (CID 158822142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).