2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid

C33H36F4O6S2 — CID 176603199

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)c(F)c1F
InChIInChI=1S/C33H36F4O6S2/c34-27-29(36)33(44(38,39)40)30(37)28(35)31(27)43-45(41,42)32-25(23-11-16-2-5-19(23)8-16)13-21(22-10-15-1-4-18(22)7-15)14-26(32)24-12-17-3-6-20(24)9-17/h13-20,22-24H,1-12H2,(H,38,39,40)
InChIKeyLSJNIFUPXHBYAL-UHFFFAOYSA-N
MW668.77 g/mol
LogP7.97
Rot. Bonds7

About 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid (PubChem CID 176603199) has the molecular formula C33H36F4O6S2 and a molecular weight of 668.77 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
PubChem CID176603199
Molecular FormulaC33H36F4O6S2
Molecular Weight668.77 g/mol
Exact Mass668.19
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)c(F)c1F
InChIInChI=1S/C33H36F4O6S2/c34-27-29(36)33(44(38,39)40)30(37)28(35)31(27)43-45(41,42)32-25(23-11-16-2-5-19(23)8-16)13-21(22-10-15-1-4-18(22)7-15)14-26(32)24-12-17-3-6-20(24)9-17/h13-20,22-24H,1-12H2,(H,38,39,40)
InChIKeyLSJNIFUPXHBYAL-UHFFFAOYSA-N
XLogP7.97
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid (CID 176603199) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(OS(=O)(=O)c2c(C3CC4CCC3C4)cc(C3CC4CCC3C4)cc2C2CC3CCC2C3)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The InChIKey is LSJNIFUPXHBYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4O6S2/c34-27-29(36)33(44(38,39)40)30(37)28(35)31(27)43-45(41,42)32-25(23-11-16-2-5-19(23)8-16)13-21(22-10-15-1-4-18(22)7-15)14-26(32)24-12-17-3-6-20(24)9-17/h13-20,22-24H,1-12H2,(H,38,39,40).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid has a molecular weight of 668.77 g/mol, XLogP of 7.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 176603199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).