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

C42H53O9S2- — CID 153282669

IUPAC2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(OS(=O)(=O)c2c(C3CC4CCC3O4)cc(C3CC4CCC3O4)cc2C2CC3CCC2O3)cc1C1CCCCC1
InChIInChI=1S/C42H54O9S2/c43-52(44,45)41-32(24-7-3-1-4-8-24)22-30(23-33(41)25-9-5-2-6-10-25)51-53(46,47)42-36(34-20-28-12-15-39(34)49-28)17-26(31-19-27-11-14-38(31)48-27)18-37(42)35-21-29-13-16-40(35)50-29/h17-18,22-25,27-29,31,34-35,38-40H,1-16,19-21H2,(H,43,44,45)/p-1
InChIKeyXKVZJSZBJQAGQY-UHFFFAOYSA-M
MW766.01 g/mol
LogP8.56
Rot. Bonds9

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

2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 153282669) has the molecular formula C42H53O9S2- and a molecular weight of 766.01 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID153282669
Molecular FormulaC42H53O9S2-
Molecular Weight766.01 g/mol
Exact Mass765.31
IUPAC Name2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
SMILESO=S(=O)([O-])c1c(C2CCCCC2)cc(OS(=O)(=O)c2c(C3CC4CCC3O4)cc(C3CC4CCC3O4)cc2C2CC3CCC2O3)cc1C1CCCCC1
InChIInChI=1S/C42H54O9S2/c43-52(44,45)41-32(24-7-3-1-4-8-24)22-30(23-33(41)25-9-5-2-6-10-25)51-53(46,47)42-36(34-20-28-12-15-39(34)49-28)17-26(31-19-27-11-14-38(31)48-27)18-37(42)35-21-29-13-16-40(35)50-29/h17-18,22-25,27-29,31,34-35,38-40H,1-16,19-21H2,(H,43,44,45)/p-1
InChIKeyXKVZJSZBJQAGQY-UHFFFAOYSA-M
XLogP8.56
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.01
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate (CID 153282669) is 2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate is O=S(=O)([O-])c1c(C2CCCCC2)cc(OS(=O)(=O)c2c(C3CC4CCC3O4)cc(C3CC4CCC3O4)cc2C2CC3CCC2O3)cc1C1CCCCC1.
What is the InChIKey of 2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is XKVZJSZBJQAGQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H54O9S2/c43-52(44,45)41-32(24-7-3-1-4-8-24)22-30(23-33(41)25-9-5-2-6-10-25)51-53(46,47)42-36(34-20-28-12-15-39(34)49-28)17-26(31-19-27-11-14-38(31)48-27)18-37(42)35-21-29-13-16-40(35)50-29/h17-18,22-25,27-29,31,34-35,38-40H,1-16,19-21H2,(H,43,44,45)/p-1.
What are the key properties of 2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 766.01 g/mol, XLogP of 8.56, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 153282669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).