2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium

C33H32O9S2 — CID 160552401

About 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium

2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium (PubChem CID 160552401) has the molecular formula C33H32O9S2 and a molecular weight of 636.74 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium
• PubChem CID: 160552401
• Molecular Formula: C33H32O9S2
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.15
• IUPAC Name: 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium
• SMILES: C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15S.C15H18O9S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)13(16)23-11-7-5-8-10(15(18)24-12(8)11)9(7)14(17)22-3-4-25(19,20)21/h1-15H;7-12H,1,3-5H2,2H3,(H,19,20,21)/q+1;/p-1
• InChIKey: QYGAJWVHJGKDMT-UHFFFAOYSA-M
• XLogP: 4.15
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium?

The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium (CID 160552401) is 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium.

What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium?

The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium is C=C(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium?

The InChIKey is QYGAJWVHJGKDMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H18O9S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2)13(16)23-11-7-5-8-10(15(18)24-12(8)11)9(7)14(17)22-3-4-25(19,20)21/h1-15H;7-12H,1,3-5H2,2H3,(H,19,20,21)/q+1;/p-1.

What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium?

2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium has a molecular weight of 636.74 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 160552401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).