[5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C31H32F2O7S2 — CID 123520514

About [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 123520514) has the molecular formula C31H32F2O7S2 and a molecular weight of 618.72 g/mol. Its IUPAC name is [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
• PubChem CID: 123520514
• Molecular Formula: C31H32F2O7S2
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.16
• IUPAC Name: [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H32F2O7S2/c1-21(2)29(34)39-27-19-23-18-22(27)20-28(23)40-30(35)31(32,33)42(36,37,38)41(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,22-23,27-28H,1,18-20H2,2H3,(H2,36,37,38)
• InChIKey: RBUZTHLZYNGMER-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

The IUPAC name of [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 123520514) is [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

What is the SMILES notation for [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

The canonical SMILES for [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

The InChIKey is RBUZTHLZYNGMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2O7S2/c1-21(2)29(34)39-27-19-23-18-22(27)20-28(23)40-30(35)31(32,33)42(36,37,38)41(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,22-23,27-28H,1,18-20H2,2H3,(H2,36,37,38).

What are the key properties of [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

[5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 618.72 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123520514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).