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

C30H30F4O9S2 — CID 176604300

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid
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)
InChIKeyKQJMDJJTYIAPGG-UHFFFAOYSA-N
MW674.69 g/mol
LogP5.36
Rot. Bonds7

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid (PubChem CID 176604300) has the molecular formula C30H30F4O9S2 and a molecular weight of 674.69 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]sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid
PubChem CID176604300
Molecular FormulaC30H30F4O9S2
Molecular Weight674.69 g/mol
Exact Mass674.13
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid
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)
InChIKeyKQJMDJJTYIAPGG-UHFFFAOYSA-N
XLogP5.36
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.69
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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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]sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid (CID 176604300) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid.
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]sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid 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]sulfonyloxybenzenesulfonic acid?
The InChIKey is KQJMDJJTYIAPGG-UHFFFAOYSA-N. 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).
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]sulfonyloxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid has a molecular weight of 674.69 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 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(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 176604300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).