[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C22H34O4S2 — CID 139975009

About [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139975009) has the molecular formula C22H34O4S2 and a molecular weight of 426.64 g/mol. Its IUPAC name is [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 139975009
• Molecular Formula: C22H34O4S2
• Molecular Weight: 426.64 g/mol
• Exact Mass: 426.19
• IUPAC Name: [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: CC(C)c1ccc(CS(C)(C)OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1
• InChI: InChI=1S/C22H34O4S2/c1-16(2)18-9-7-17(8-10-18)14-27(5,6)26-28(24,25)15-22-12-11-19(13-20(22)23)21(22,3)4/h7-10,16,19H,11-15H2,1-6H3
• InChIKey: WWVPEFHCFIULOR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The IUPAC name of [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139975009) is [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

What is the SMILES notation for [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The canonical SMILES for [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC(C)c1ccc(CS(C)(C)OS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1.

What is the InChIKey of [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

The InChIKey is WWVPEFHCFIULOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4S2/c1-16(2)18-9-7-17(8-10-18)14-27(5,6)26-28(24,25)15-22-12-11-19(13-20(22)23)21(22,3)4/h7-10,16,19H,11-15H2,1-6H3.

What are the key properties of [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?

[dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 426.64 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [dimethyl-[(4-propan-2-ylphenyl)methyl]-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139975009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).