(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate

C117H92F6O26S6+4 — CID 158302368

About (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate (PubChem CID 158302368) has the molecular formula C117H92F6O26S6+4 and a molecular weight of 2220.39 g/mol. Its IUPAC name is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate
• PubChem CID: 158302368
• Molecular Formula: C117H92F6O26S6+4
• Molecular Weight: 2220.39 g/mol
• Exact Mass: 2218.41
• IUPAC Name: (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate
• SMILES: O=C(COc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1)OC1C2CC3C(=O)OC1C3C2.O=C(COc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1)OC1C2CC3C1OS(=O)(=O)C3C2.O=C(COc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)OC1C2CC3C(O2)C1OS3(=O)=O
• InChI: InChI=1S/C31H27O5S.C30H22F3O6S.C29H22F3O7S2.C27H21O8S2/c32-28(36-31-15-19-13-20(16-31)29(33)21(14-19)17-31)18-35-22-9-11-23(12-10-22)37-26-7-3-1-5-24(26)30(34)25-6-2-4-8-27(25)37;31-30(32,33)16-5-10-24-22(13-16)26(35)19-3-1-2-4-23(19)40(24)18-8-6-17(7-9-18)37-14-25(34)38-27-15-11-20-21(12-15)29(36)39-28(20)27;30-29(31,32)16-5-10-23-20(13-16)26(34)19-3-1-2-4-22(19)40(23)18-8-6-17(7-9-18)37-14-25(33)38-27-15-11-21-24(12-15)41(35,36)39-28(21)27;28-23(34-25-19-13-22-26(33-19)27(25)35-37(22,30)31)14-32-15-9-11-16(12-10-15)36-20-7-3-1-5-17(20)24(29)18-6-2-4-8-21(18)36/h1-12,19-21H,13-18H2;1-10,13,15,20-21,27-28H,11-12,14H2;1-10,13,15,21,24,27-28H,11-12,14H2;1-12,19,22,25-27H,13-14H2/q4*+1
• InChIKey: GMQOHSUEBIYDMR-UHFFFAOYSA-N
• XLogP: 21.33
• TPSA: 349.74 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2220.39
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate?

The IUPAC name of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate (CID 158302368) is (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate.

What is the SMILES notation for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate?

The canonical SMILES for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate is O=C(COc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1)OC1C2CC3C(=O)OC1C3C2.O=C(COc1ccc(-[s+]2c3ccccc3c(=O)c3cc(C(F)(F)F)ccc32)cc1)OC1C2CC3C1OS(=O)(=O)C3C2.O=C(COc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)OC12CC3CC(C1)C(=O)C(C3)C2.O=C(COc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1)OC1C2CC3C(O2)C1OS3(=O)=O.

What is the InChIKey of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate?

The InChIKey is GMQOHSUEBIYDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27O5S.C30H22F3O6S.C29H22F3O7S2.C27H21O8S2/c32-28(36-31-15-19-13-20(16-31)29(33)21(14-19)17-31)18-35-22-9-11-23(12-10-22)37-26-7-3-1-5-24(26)30(34)25-6-2-4-8-27(25)37;31-30(32,33)16-5-10-24-22(13-16)26(35)19-3-1-2-4-23(19)40(24)18-8-6-17(7-9-18)37-14-25(34)38-27-15-11-20-21(12-15)29(36)39-28(20)27;30-29(31,32)16-5-10-23-20(13-16)26(34)19-3-1-2-4-22(19)40(23)18-8-6-17(7-9-18)37-14-25(33)38-27-15-11-21-24(12-15)41(35,36)39-28(21)27;28-23(34-25-19-13-22-26(33-19)27(25)35-37(22,30)31)14-32-15-9-11-16(12-10-15)36-20-7-3-1-5-17(20)24(29)18-6-2-4-8-21(18)36/h1-12,19-21H,13-18H2;1-10,13,15,20-21,27-28H,11-12,14H2;1-10,13,15,21,24,27-28H,11-12,14H2;1-12,19,22,25-27H,13-14H2/q4*+1.

What are the key properties of (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate?

(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate has a molecular weight of 2220.39 g/mol, XLogP of 21.33, 20 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate;(4-oxo-1-adamantyl) 2-[4-(9-oxothioxanthen-10-ium-10-yl)phenoxy]acetate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[4-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]phenoxy]acetate is sourced from PubChem (CID 158302368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).