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

C34H41O9S2- — CID 153282687

IUPAC5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CC3CCC2O3)cc(C2CC3CCC2O3)cc1C1CC2CCC1O2
InChIInChI=1S/C34H42O9S2/c1-17(2)23-16-32(18(3)10-33(23)44(35,36)37)43-45(38,39)34-27(25-14-21-5-8-30(25)41-21)11-19(24-13-20-4-7-29(24)40-20)12-28(34)26-15-22-6-9-31(26)42-22/h10-12,16-17,20-22,24-26,29-31H,4-9,13-15H2,1-3H3,(H,35,36,37)/p-1
InChIKeyOHDLCOOEGYCTLO-UHFFFAOYSA-M
MW657.83 g/mol
LogP5.89
Rot. Bonds8

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

5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate (PubChem CID 153282687) has the molecular formula C34H41O9S2- and a molecular weight of 657.83 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
PubChem CID153282687
Molecular FormulaC34H41O9S2-
Molecular Weight657.83 g/mol
Exact Mass657.22
IUPAC Name5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CC3CCC2O3)cc(C2CC3CCC2O3)cc1C1CC2CCC1O2
InChIInChI=1S/C34H42O9S2/c1-17(2)23-16-32(18(3)10-33(23)44(35,36)37)43-45(38,39)34-27(25-14-21-5-8-30(25)41-21)11-19(24-13-20-4-7-29(24)40-20)12-28(34)26-15-22-6-9-31(26)42-22/h10-12,16-17,20-22,24-26,29-31H,4-9,13-15H2,1-3H3,(H,35,36,37)/p-1
InChIKeyOHDLCOOEGYCTLO-UHFFFAOYSA-M
XLogP5.89
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 55.89
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 5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
The IUPAC name of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate (CID 153282687) is 5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OS(=O)(=O)c1c(C2CC3CCC2O3)cc(C2CC3CCC2O3)cc1C1CC2CCC1O2.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
The InChIKey is OHDLCOOEGYCTLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H42O9S2/c1-17(2)23-16-32(18(3)10-33(23)44(35,36)37)43-45(38,39)34-27(25-14-21-5-8-30(25)41-21)11-19(24-13-20-4-7-29(24)40-20)12-28(34)26-15-22-6-9-31(26)42-22/h10-12,16-17,20-22,24-26,29-31H,4-9,13-15H2,1-3H3,(H,35,36,37)/p-1.
What are the key properties of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate?
5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate has a molecular weight of 657.83 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-[2,4,6-tris(7-oxabicyclo[2.2.1]heptan-2-yl)phenyl]sulfonyloxybenzenesulfonate is sourced from PubChem (CID 153282687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).