2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium

C29H28F4O7S2 — CID 86762285

About 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium

2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium (PubChem CID 86762285) has the molecular formula C29H28F4O7S2 and a molecular weight of 628.66 g/mol. Its IUPAC name is 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium
• PubChem CID: 86762285
• Molecular Formula: C29H28F4O7S2
• Molecular Weight: 628.66 g/mol
• Exact Mass: 628.12
• IUPAC Name: 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium
• SMILES: C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15S.C11H14F4O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-7(22-8(16)6(2)3)11(14,15)9(17)21-5-10(12,13)23(18,19)20/h1-15H;7H,2,4-5H2,1,3H3,(H,18,19,20)/q+1;/p-1
• InChIKey: PXHDTGDRXSLISV-UHFFFAOYSA-M
• XLogP: 5.98
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium?

The IUPAC name of 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium (CID 86762285) is 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium.

What is the SMILES notation for 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium?

The canonical SMILES for 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium is C=C(C)C(=O)OC(CC)C(F)(F)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium?

The InChIKey is PXHDTGDRXSLISV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C11H14F4O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-7(22-8(16)6(2)3)11(14,15)9(17)21-5-10(12,13)23(18,19)20/h1-15H;7H,2,4-5H2,1,3H3,(H,18,19,20)/q+1;/p-1.

What are the key properties of 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium?

2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium has a molecular weight of 628.66 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoyl]oxy-1,1-difluoroethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86762285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).