6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate

C22H27F4O9S- — CID 156681644

About 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate

6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate (PubChem CID 156681644) has the molecular formula C22H27F4O9S- and a molecular weight of 543.51 g/mol. Its IUPAC name is 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate.

Molecular Properties

• Compound Name: 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
• PubChem CID: 156681644
• Molecular Formula: C22H27F4O9S-
• Molecular Weight: 543.51 g/mol
• Exact Mass: 543.13
• IUPAC Name: 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
• SMILES: O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
• InChI: InChI=1S/C22H28F4O9S/c23-21(24,22(25,26)36(30,31)32)8-4-5-9-33-19(28)14-12-10-13-15(14)20(29)35-17(13)16(12)34-18(27)11-6-2-1-3-7-11/h11-17H,1-10H2,(H,30,31,32)/p-1
• InChIKey: JBEZHBBGJMDOIZ-UHFFFAOYSA-M
• XLogP: 2.77
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?

The IUPAC name of 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate (CID 156681644) is 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate.

What is the SMILES notation for 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?

The canonical SMILES for 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.

What is the InChIKey of 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?

The InChIKey is JBEZHBBGJMDOIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28F4O9S/c23-21(24,22(25,26)36(30,31)32)8-4-5-9-33-19(28)14-12-10-13-15(14)20(29)35-17(13)16(12)34-18(27)11-6-2-1-3-7-11/h11-17H,1-10H2,(H,30,31,32)/p-1.

What are the key properties of 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate?

6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate has a molecular weight of 543.51 g/mol, XLogP of 2.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(cyclohexanecarbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate is sourced from PubChem (CID 156681644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).