bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C30H41IO4S — CID 22599126

About bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 22599126) has the molecular formula C30H41IO4S and a molecular weight of 624.63 g/mol. Its IUPAC name is bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 22599126
• Molecular Formula: C30H41IO4S
• Molecular Weight: 624.63 g/mol
• Exact Mass: 624.18
• IUPAC Name: bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCc1ccc([I+]c2ccc(CCCC)cc2)cc1
• InChI: InChI=1S/C20H26I.C10H16O4S/c1-3-5-7-17-9-13-19(14-10-17)21-20-15-11-18(12-16-20)8-6-4-2;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h9-16H,3-8H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
• InChIKey: BCKUHEKJIQIJGI-UHFFFAOYSA-M
• XLogP: 3.43
• TPSA: 74.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The IUPAC name of bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 22599126) is bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

What is the SMILES notation for bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The canonical SMILES for bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCc1ccc([I+]c2ccc(CCCC)cc2)cc1.

What is the InChIKey of bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The InChIKey is BCKUHEKJIQIJGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26I.C10H16O4S/c1-3-5-7-17-9-13-19(14-10-17)21-20-15-11-18(12-16-20)8-6-4-2;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h9-16H,3-8H2,1-2H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.

What are the key properties of bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 624.63 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butylphenyl)iodanium;(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 22599126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).