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

C33H35F4O6S2- — CID 176603198

IUPAC2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate
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)/p-1
InChIKeyLSJNIFUPXHBYAL-UHFFFAOYSA-M
MW667.76 g/mol
LogP7.63
Rot. Bonds7

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

2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 176603198) has the molecular formula C33H35F4O6S2- and a molecular weight of 667.76 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID176603198
Molecular FormulaC33H35F4O6S2-
Molecular Weight667.76 g/mol
Exact Mass667.18
IUPAC Name2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate
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)/p-1
InChIKeyLSJNIFUPXHBYAL-UHFFFAOYSA-M
XLogP7.63
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.76
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate (CID 176603198) is 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate 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]sulfonyloxybenzenesulfonate?
The InChIKey is LSJNIFUPXHBYAL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 667.76 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 176603198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).