2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

C39H43F4O10S2- — CID 176603202

About 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (PubChem CID 176603202) has the molecular formula C39H43F4O10S2- and a molecular weight of 811.89 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• PubChem CID: 176603202
• Molecular Formula: C39H43F4O10S2-
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.22
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
• SMILES: O=C1OC2C3CC(C2OS(=O)(=O)c2c(C4CCCCC4)cc(C4CCCCC4)cc2C2CCCCC2)C(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C13
• InChI: InChI=1S/C39H44F4O10S2/c40-29-31(42)37(54(46,47)48)32(43)30(41)35(29)52-39(45)28-26-18-25-27(28)38(44)51-33(25)34(26)53-55(49,50)36-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(36)21-14-8-3-9-15-21/h16-17,19-21,25-28,33-34H,1-15,18H2,(H,46,47,48)/p-1
• InChIKey: BWQKGIDKALETPA-UHFFFAOYSA-M
• XLogP: 7.78
• TPSA: 153.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• 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 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate (CID 176603202) is 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is O=C1OC2C3CC(C2OS(=O)(=O)c2c(C4CCCCC4)cc(C4CCCCC4)cc2C2CCCCC2)C(C(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C13.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

The InChIKey is BWQKGIDKALETPA-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)28-26-18-25-27(28)38(44)51-33(25)34(26)53-55(49,50)36-23(20-12-6-2-7-13-20)16-22(19-10-4-1-5-11-19)17-24(36)21-14-8-3-9-15-21/h16-17,19-21,25-28,33-34H,1-15,18H2,(H,46,47,48)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate has a molecular weight of 811.89 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[5-oxo-2-(2,4,6-tricyclohexylphenyl)sulfonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 176603202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).