S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate

C24H44FO7PS2 — CID 123873017

About S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate

S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate (PubChem CID 123873017) has the molecular formula C24H44FO7PS2 and a molecular weight of 558.72 g/mol. Its IUPAC name is S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
• PubChem CID: 123873017
• Molecular Formula: C24H44FO7PS2
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.23
• IUPAC Name: S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate
• SMILES: CC1COC(F)(COP(=O)(OCCCCSC(=O)C(C)(C)C)OCCCCSC(=O)C(C)(C)C)C1
• InChI: InChI=1S/C24H44FO7PS2/c1-19-16-24(25,29-17-19)18-32-33(28,30-12-8-10-14-34-20(26)22(2,3)4)31-13-9-11-15-35-21(27)23(5,6)7/h19H,8-18H2,1-7H3
• InChIKey: PSNYJCOAZBVTTG-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 88.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate (CID 123873017) is S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate is CC1COC(F)(COP(=O)(OCCCCSC(=O)C(C)(C)C)OCCCCSC(=O)C(C)(C)C)C1.

What is the InChIKey of S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate?

The InChIKey is PSNYJCOAZBVTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44FO7PS2/c1-19-16-24(25,29-17-19)18-32-33(28,30-12-8-10-14-34-20(26)22(2,3)4)31-13-9-11-15-35-21(27)23(5,6)7/h19H,8-18H2,1-7H3.

What are the key properties of S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate?

S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate has a molecular weight of 558.72 g/mol, XLogP of 7.04, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[4-(2,2-dimethylpropanoylsulfanyl)butoxy-[(2-fluoro-4-methyloxolan-2-yl)methoxy]phosphoryl]oxybutyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 123873017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).