4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate

C28H30F2O7S2 — CID 123752795

About 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate

4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate (PubChem CID 123752795) has the molecular formula C28H30F2O7S2 and a molecular weight of 580.67 g/mol. Its IUPAC name is 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate
• PubChem CID: 123752795
• Molecular Formula: C28H30F2O7S2
• Molecular Weight: 580.67 g/mol
• Exact Mass: 580.14
• IUPAC Name: 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H30F2O7S2/c1-22(2)26(31)36-20-12-13-21-37-27(32)28(29,30)39(33,34,35)38(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-11,14-19H,1,12-13,20-21H2,2H3,(H2,33,34,35)
• InChIKey: KLVPJCXCHJLJPD-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.67
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate?

The IUPAC name of 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate (CID 123752795) is 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate.

What is the SMILES notation for 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate?

The canonical SMILES for 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCOC(=O)C(F)(F)S(=O)(O)(O)S(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate?

The InChIKey is KLVPJCXCHJLJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2O7S2/c1-22(2)26(31)36-20-12-13-21-37-27(32)28(29,30)39(33,34,35)38(23-14-6-3-7-15-23,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-11,14-19H,1,12-13,20-21H2,2H3,(H2,33,34,35).

What are the key properties of 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate?

4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate has a molecular weight of 580.67 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[dihydroxy-oxo-(triphenyl-λ4-sulfanyl)-λ6-sulfanyl]-2,2-difluoroacetyl]oxybutyl 2-methylprop-2-enoate is sourced from PubChem (CID 123752795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).