2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid

C45H64O6S2 — CID 153282685

IUPAC2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESCC(C)c1cc(OS(=O)(=O)c2c(C3CC4CCC3C4(C)C)cc(C3CC4CCC3C4(C)C)cc2C2CC3CCC2C3(C)C)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C45H64O6S2/c1-24(2)31-22-30(23-32(25(3)4)41(31)52(46,47)48)51-53(49,50)42-36(34-20-28-12-15-39(34)44(28,7)8)17-26(33-19-27-11-14-38(33)43(27,5)6)18-37(42)35-21-29-13-16-40(35)45(29,9)10/h17-18,22-25,27-29,33-35,38-40H,11-16,19-21H2,1-10H3,(H,46,47,48)
InChIKeyHCRDJDXYOXGQQL-UHFFFAOYSA-N
MW765.14 g/mol
LogP11.57
Rot. Bonds9

About 2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid

2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid (PubChem CID 153282685) has the molecular formula C45H64O6S2 and a molecular weight of 765.14 g/mol. Its IUPAC name is 2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
PubChem CID153282685
Molecular FormulaC45H64O6S2
Molecular Weight765.14 g/mol
Exact Mass764.41
IUPAC Name2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid
SMILESCC(C)c1cc(OS(=O)(=O)c2c(C3CC4CCC3C4(C)C)cc(C3CC4CCC3C4(C)C)cc2C2CC3CCC2C3(C)C)cc(C(C)C)c1S(=O)(=O)O
InChIInChI=1S/C45H64O6S2/c1-24(2)31-22-30(23-32(25(3)4)41(31)52(46,47)48)51-53(49,50)42-36(34-20-28-12-15-39(34)44(28,7)8)17-26(33-19-27-11-14-38(33)43(27,5)6)18-37(42)35-21-29-13-16-40(35)45(29,9)10/h17-18,22-25,27-29,33-35,38-40H,11-16,19-21H2,1-10H3,(H,46,47,48)
InChIKeyHCRDJDXYOXGQQL-UHFFFAOYSA-N
XLogP11.57
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.14
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The IUPAC name of 2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid (CID 153282685) is 2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid is CC(C)c1cc(OS(=O)(=O)c2c(C3CC4CCC3C4(C)C)cc(C3CC4CCC3C4(C)C)cc2C2CC3CCC2C3(C)C)cc(C(C)C)c1S(=O)(=O)O.
What is the InChIKey of 2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
The InChIKey is HCRDJDXYOXGQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64O6S2/c1-24(2)31-22-30(23-32(25(3)4)41(31)52(46,47)48)51-53(49,50)42-36(34-20-28-12-15-39(34)44(28,7)8)17-26(33-19-27-11-14-38(33)43(27,5)6)18-37(42)35-21-29-13-16-40(35)45(29,9)10/h17-18,22-25,27-29,33-35,38-40H,11-16,19-21H2,1-10H3,(H,46,47,48).
What are the key properties of 2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid?
2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid has a molecular weight of 765.14 g/mol, XLogP of 11.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(propan-2-yl)-4-[2,4,6-tris(7,7-dimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 153282685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).