(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C24H30O4S2 — CID 139974889

About (benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139974889) has the molecular formula C24H30O4S2 and a molecular weight of 446.63 g/mol. Its IUPAC name is (benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

• Compound Name: (benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• PubChem CID: 139974889
• Molecular Formula: C24H30O4S2
• Molecular Weight: 446.63 g/mol
• Exact Mass: 446.16
• IUPAC Name: (benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)OS(C)(Cc1ccccc1)c1ccccc1)C(=O)C2
• InChI: InChI=1S/C24H30O4S2/c1-23(2)20-14-15-24(23,22(25)16-20)18-30(26,27)28-29(3,21-12-8-5-9-13-21)17-19-10-6-4-7-11-19/h4-13,20H,14-18H2,1-3H3
• InChIKey: FNWWHEATJIWMHJ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139974889) is (benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

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

The canonical SMILES for (benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OS(C)(Cc1ccccc1)c1ccccc1)C(=O)C2.

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

The InChIKey is FNWWHEATJIWMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4S2/c1-23(2)20-14-15-24(23,22(25)16-20)18-30(26,27)28-29(3,21-12-8-5-9-13-21)17-19-10-6-4-7-11-19/h4-13,20H,14-18H2,1-3H3.

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

(benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 446.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (benzyl-methyl-phenyl-λ4-sulfanyl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139974889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).