4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C39H43F4O10S2- — CID 176603394

About 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176603394) has the molecular formula C39H43F4O10S2- and a molecular weight of 811.89 g/mol. Its IUPAC name is 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 176603394
• Molecular Formula: C39H43F4O10S2-
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.22
• IUPAC Name: 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
• InChI: InChI=1S/C39H44F4O10S2/c40-29-31(42)37(54(46,47)48)32(43)30(41)35(29)52-39(45)28-25-18-26-34(53-55(49,50)36(26)28)33(25)51-38(44)27-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(27)21-14-8-3-9-15-21/h16-17,19-21,25-26,28,33-34,36H,1-15,18H2,(H,46,47,48)/p-1
• InChIKey: KGJKHOKEHVXMEE-UHFFFAOYSA-M
• XLogP: 7.78
• TPSA: 153.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.89
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176603394) is 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

What is the SMILES notation for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.

What is the InChIKey of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is KGJKHOKEHVXMEE-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H44F4O10S2/c40-29-31(42)37(54(46,47)48)32(43)30(41)35(29)52-39(45)28-25-18-26-34(53-55(49,50)36(26)28)33(25)51-38(44)27-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(27)21-14-8-3-9-15-21/h16-17,19-21,25-26,28,33-34,36H,1-15,18H2,(H,46,47,48)/p-1.

What are the key properties of 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 811.89 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,5-dioxo-2-(2,4,6-tricyclohexylbenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176603394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).