2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate

C130H109Br24F12NO46S6-6 — CID 158150164

About 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate

2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 158150164) has the molecular formula C130H109Br24F12NO46S6-6 and a molecular weight of 4759.34 g/mol. Its IUPAC name is 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 158150164
• Molecular Formula: C130H109Br24F12NO46S6-6
• Molecular Weight: 4759.34 g/mol
• Exact Mass: 4733.48
• IUPAC Name: 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
• SMILES: CC(OC(=O)C12CC3(CC(=O)c4c(Br)cc(Br)cc4Br)CC(OC(=O)c4c(Br)cc(Br)cc4Br)(CC(OC(=O)c4c(Br)cc(Br)cc4Br)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(OC(=O)c4c(Br)cc(Br)c(N)c4Br)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(OC(=O)c4c(Br)cc(Br)c(O)c4Br)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(OC(=O)c4c(Br)cc(Br)cc4Br)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC1CC2CC1CC2OC(=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/C36H25Br9F2O10S.C21H22Br3F2NO7S.C21H21Br3F2O8S.C21H21Br3F2O7S.C16H13Br3F2O7S.C15H13Br3F2O7S/c1-15(36(46,47)58(52,53)54)55-31(51)33-9-32(8-25(48)26-19(40)2-16(37)3-20(26)41)10-34(12-33,56-29(49)27-21(42)4-17(38)5-22(27)43)14-35(11-32,13-33)57-30(50)28-23(44)6-18(39)7-24(28)45;2*1-9(21(25,26)35(30,31)32)33-18(29)19-4-10-2-11(5-19)7-20(6-10,8-19)34-17(28)14-12(22)3-13(23)16(27)15(14)24;1-10(21(25,26)34(29,30)31)32-18(28)19-5-11-2-12(6-19)8-20(7-11,9-19)33-17(27)16-14(23)3-13(22)4-15(16)24;17-8-4-9(18)13(10(19)5-8)14(22)27-11-2-7-1-6(11)3-12(7)28-15(23)16(20,21)29(24,25)26;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/h2-7,15H,8-14H2,1H3,(H,52,53,54);3,9-11H,2,4-8,27H2,1H3,(H,30,31,32);3,9-11,27H,2,4-8H2,1H3,(H,30,31,32);3-4,10-12H,2,5-9H2,1H3,(H,29,30,31);4-7,11-12H,1-3H2,(H,24,25,26);5-6,8-9H,1-4H2,(H,23,24,25)/p-6
• InChIKey: FUZUTGGJONSFNL-UHFFFAOYSA-H
• XLogP: 36.75
• TPSA: 748.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 47
• Rotatable Bonds: 39
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4759.34
LogP ≤ 5	36.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate (CID 158150164) is 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate is CC(OC(=O)C12CC3(CC(=O)c4c(Br)cc(Br)cc4Br)CC(OC(=O)c4c(Br)cc(Br)cc4Br)(CC(OC(=O)c4c(Br)cc(Br)cc4Br)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(OC(=O)c4c(Br)cc(Br)c(N)c4Br)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(OC(=O)c4c(Br)cc(Br)c(O)c4Br)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C12CC3CC(CC(OC(=O)c4c(Br)cc(Br)cc4Br)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OC1CC2CC1CC2OC(=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-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The InChIKey is FUZUTGGJONSFNL-UHFFFAOYSA-H. The full InChI is InChI=1S/C36H25Br9F2O10S.C21H22Br3F2NO7S.C21H21Br3F2O8S.C21H21Br3F2O7S.C16H13Br3F2O7S.C15H13Br3F2O7S/c1-15(36(46,47)58(52,53)54)55-31(51)33-9-32(8-25(48)26-19(40)2-16(37)3-20(26)41)10-34(12-33,56-29(49)27-21(42)4-17(38)5-22(27)43)14-35(11-32,13-33)57-30(50)28-23(44)6-18(39)7-24(28)45;2*1-9(21(25,26)35(30,31)32)33-18(29)19-4-10-2-11(5-19)7-20(6-10,8-19)34-17(28)14-12(22)3-13(23)16(27)15(14)24;1-10(21(25,26)34(29,30)31)32-18(28)19-5-11-2-12(6-19)8-20(7-11,9-19)33-17(27)16-14(23)3-13(22)4-15(16)24;17-8-4-9(18)13(10(19)5-8)14(22)27-11-2-7-1-6(11)3-12(7)28-15(23)16(20,21)29(24,25)26;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/h2-7,15H,8-14H2,1H3,(H,52,53,54);3,9-11H,2,4-8,27H2,1H3,(H,30,31,32);3,9-11,27H,2,4-8H2,1H3,(H,30,31,32);3-4,10-12H,2,5-9H2,1H3,(H,29,30,31);4-7,11-12H,1-3H2,(H,24,25,26);5-6,8-9H,1-4H2,(H,23,24,25)/p-6.

What are the key properties of 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 4759.34 g/mol, XLogP of 36.75, 39 rotatable bonds, 2 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-amino-2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-oxo-2-[[5-(2,4,6-tribromobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,4,6-tribromobenzoyl)oxycyclohexyl]oxyethanesulfonate;1,1-difluoro-2-[3-[2-oxo-2-(2,4,6-tribromophenyl)ethyl]-5,7-bis[(2,4,6-tribromobenzoyl)oxy]adamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromobenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1-difluoro-2-[3-(2,4,6-tribromo-3-hydroxybenzoyl)oxyadamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158150164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).