2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate

C106H106F15O49S7-5 — CID 159285529

About 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate

2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate (PubChem CID 159285529) has the molecular formula C106H106F15O49S7-5 and a molecular weight of 2673.40 g/mol. Its IUPAC name is 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 159285529
• Molecular Formula: C106H106F15O49S7-5
• Molecular Weight: 2673.40 g/mol
• Exact Mass: 2671.36
• IUPAC Name: 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate
• SMILES: Cc1cc(C)c(C)c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1
• InChI: InChI=1S/2C22H23F3O9S.C21H23F3O10S2.C21H21F3O10S.C20H21F3O11S2/c1-8-4-9(2)10(3)11(5-8)19(26)33-17-12-6-13-16(17)21(28)34-18(13)15(12)20(27)32-14(22(23,24)25)7-35(29,30)31;1-8-4-9(2)10(3)11(5-8)19(26)33-17-12-6-13-16(21(28)34-18(13)17)15(12)20(27)32-14(22(23,24)25)7-35(29,30)31;1-8-4-9(2)10(3)11(5-8)19(25)33-16-12-6-13-17(16)34-36(30,31)18(13)15(12)20(26)32-14(21(22,23)24)7-35(27,28)29;1-7-4-8(2)9(3)10(5-7)18(25)33-16-14-12(13-15(32-14)17(16)34-20(13)27)19(26)31-11(21(22,23)24)6-35(28,29)30;1-7-4-8(2)9(3)10(5-7)18(24)33-14-13-12(17-16(32-13)15(14)34-36(17,29)30)19(25)31-11(20(21,22)23)6-35(26,27)28/h2*4-5,12-18H,6-7H2,1-3H3,(H,29,30,31);4-5,12-18H,6-7H2,1-3H3,(H,27,28,29);4-5,11-17H,6H2,1-3H3,(H,28,29,30);4-5,11-17H,6H2,1-3H3,(H,26,27,28)/p-5
• InChIKey: KZLQASFMGVWYRA-UHFFFAOYSA-I
• XLogP: 7.19
• TPSA: 733.10 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 30
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2673.40
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate (CID 159285529) is 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate is Cc1cc(C)c(C)c(C(=O)OC2C3CC4C(OC(=O)C42)C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.Cc1cc(C)c(C)c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1.

What is the InChIKey of 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate?

The InChIKey is KZLQASFMGVWYRA-UHFFFAOYSA-I. The full InChI is InChI=1S/2C22H23F3O9S.C21H23F3O10S2.C21H21F3O10S.C20H21F3O11S2/c1-8-4-9(2)10(3)11(5-8)19(26)33-17-12-6-13-16(17)21(28)34-18(13)15(12)20(27)32-14(22(23,24)25)7-35(29,30)31;1-8-4-9(2)10(3)11(5-8)19(26)33-17-12-6-13-16(21(28)34-18(13)17)15(12)20(27)32-14(22(23,24)25)7-35(29,30)31;1-8-4-9(2)10(3)11(5-8)19(25)33-16-12-6-13-17(16)34-36(30,31)18(13)15(12)20(26)32-14(21(22,23)24)7-35(27,28)29;1-7-4-8(2)9(3)10(5-7)18(25)33-16-14-12(13-15(32-14)17(16)34-20(13)27)19(26)31-11(21(22,23)24)6-35(28,29)30;1-7-4-8(2)9(3)10(5-7)18(24)33-14-13-12(17-16(32-13)15(14)34-36(17,29)30)19(25)31-11(20(21,22)23)6-35(26,27)28/h2*4-5,12-18H,6-7H2,1-3H3,(H,29,30,31);4-5,12-18H,6-7H2,1-3H3,(H,27,28,29);4-5,11-17H,6H2,1-3H3,(H,28,29,30);4-5,11-17H,6H2,1-3H3,(H,26,27,28)/p-5.

What are the key properties of 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate?

2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate has a molecular weight of 2673.40 g/mol, XLogP of 7.19, 30 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-9-(2,3,5-trimethylbenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159285529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).