(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium

C46H66O4S2 — CID 157333387

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium (PubChem CID 157333387) has the molecular formula C46H66O4S2 and a molecular weight of 747.16 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium.

Molecular Properties

• Compound Name: (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium
• PubChem CID: 157333387
• Molecular Formula: C46H66O4S2
• Molecular Weight: 747.16 g/mol
• Exact Mass: 746.44
• IUPAC Name: (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCCCc1cc(CCCCCC)c([S+](c2ccccc2)c2ccccc2)c(CCCCCC)c1
• InChI: InChI=1S/C36H51S.C10H16O4S/c1-4-7-10-15-22-31-29-32(23-16-11-8-5-2)36(33(30-31)24-17-12-9-6-3)37(34-25-18-13-19-26-34)35-27-20-14-21-28-35;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h13-14,18-21,25-30H,4-12,15-17,22-24H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
• InChIKey: BFNZVJZKSIPLOI-UHFFFAOYSA-M
• XLogP: 12.08
• TPSA: 74.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.16
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium?

The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium (CID 157333387) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium.

What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium?

The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium is CC1(C)C2CCC1(CS(=O)(=O)[O-])C(=O)C2.CCCCCCc1cc(CCCCCC)c([S+](c2ccccc2)c2ccccc2)c(CCCCCC)c1.

What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium?

The InChIKey is BFNZVJZKSIPLOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H51S.C10H16O4S/c1-4-7-10-15-22-31-29-32(23-16-11-8-5-2)36(33(30-31)24-17-12-9-6-3)37(34-25-18-13-19-26-34)35-27-20-14-21-28-35;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h13-14,18-21,25-30H,4-12,15-17,22-24H2,1-3H3;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1.

What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium?

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium has a molecular weight of 747.16 g/mol, XLogP of 12.08, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;diphenyl-(2,4,6-trihexylphenyl)sulfanium is sourced from PubChem (CID 157333387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).