2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate

C30H29F4O9S2- — CID 176604299

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CCC3O4)cc(C3CC4CCC3O4)cc2C2CC3CCC2O3)c(F)c1F
InChIInChI=1S/C30H30F4O9S2/c31-24-26(33)30(44(35,36)37)27(34)25(32)28(24)43-45(38,39)29-19(17-10-14-2-5-22(17)41-14)7-12(16-9-13-1-4-21(16)40-13)8-20(29)18-11-15-3-6-23(18)42-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,35,36,37)/p-1
InChIKeyKQJMDJJTYIAPGG-UHFFFAOYSA-M
MW673.68 g/mol
LogP5.02
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176604299) has the molecular formula C30H29F4O9S2- and a molecular weight of 673.68 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID176604299
Molecular FormulaC30H29F4O9S2-
Molecular Weight673.68 g/mol
Exact Mass673.12
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CCC3O4)cc(C3CC4CCC3O4)cc2C2CC3CCC2O3)c(F)c1F
InChIInChI=1S/C30H30F4O9S2/c31-24-26(33)30(44(35,36)37)27(34)25(32)28(24)43-45(38,39)29-19(17-10-14-2-5-22(17)41-14)7-12(16-9-13-1-4-21(16)40-13)8-20(29)18-11-15-3-6-23(18)42-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,35,36,37)/p-1
InChIKeyKQJMDJJTYIAPGG-UHFFFAOYSA-M
XLogP5.02
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.68
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-Tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
CID 176604061
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonate
CID 176604329
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenoxy]benzenesulfonate
CID 176604625
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-hydroxy-2-adamantyl)phenyl]sulfonyloxybenzenesulfonate
CID 176604692
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonate
CID 176605329
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(7-thiabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid
CID 176604062
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid
CID 176604300
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(10-oxatricyclo[5.2.1.02,6]decan-8-yl)phenyl]sulfonyloxybenzenesulfonic acid
CID 176604330
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecan-4-yl)phenyl]sulfonyloxybenzenesulfonic acid
CID 176605330
2,6-Dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
CID 153282669
5-Methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
CID 153282687
4-[2,4,6-Tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxy-5,6,7,8-tetrahydronaphthalene-1-sulfonate
CID 172115664

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate (CID 176604299) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CCC3O4)cc(C3CC4CCC3O4)cc2C2CC3CCC2O3)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is KQJMDJJTYIAPGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30F4O9S2/c31-24-26(33)30(44(35,36)37)27(34)25(32)28(24)43-45(38,39)29-19(17-10-14-2-5-22(17)41-14)7-12(16-9-13-1-4-21(16)40-13)8-20(29)18-11-15-3-6-23(18)42-15/h7-8,13-18,21-23H,1-6,9-11H2,(H,35,36,37)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 673.68 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176604299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).