2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate

C40H41F4O8S- — CID 176604765

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate (PubChem CID 176604765) has the molecular formula C40H41F4O8S- and a molecular weight of 757.82 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate
• PubChem CID: 176604765
• Molecular Formula: C40H41F4O8S-
• Molecular Weight: 757.82 g/mol
• Exact Mass: 757.25
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3OC2C2CCCC32)cc(C2CC3OC2C2CCCC32)cc1C1CC2OC1C1CCCC21
• InChI: InChI=1S/C40H42F4O8S/c41-31-33(43)39(53(46,47)48)34(44)32(42)38(31)52-40(45)30-23(25-13-28-17-5-2-8-20(17)36(25)50-28)10-15(22-12-27-16-4-1-7-19(16)35(22)49-27)11-24(30)26-14-29-18-6-3-9-21(18)37(26)51-29/h10-11,16-22,25-29,35-37H,1-9,12-14H2,(H,46,47,48)/p-1
• InChIKey: IAABDKKLGZAGIH-UHFFFAOYSA-M
• XLogP: 7.38
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.82
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate (CID 176604765) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1c(C2CC3OC2C2CCCC32)cc(C2CC3OC2C2CCCC32)cc1C1CC2OC1C1CCCC21.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate?

The InChIKey is IAABDKKLGZAGIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H42F4O8S/c41-31-33(43)39(53(46,47)48)34(44)32(42)38(31)52-40(45)30-23(25-13-28-17-5-2-8-20(17)36(25)50-28)10-15(22-12-27-16-4-1-7-19(16)35(22)49-27)11-24(30)26-14-29-18-6-3-9-21(18)37(26)51-29/h10-11,16-22,25-29,35-37H,1-9,12-14H2,(H,46,47,48)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate has a molecular weight of 757.82 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 176604765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).