4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide

C₇H₅F₆NO₅S₂ — CID 139244927

About 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide

4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide (PubChem CID 139244927) has the molecular formula C₇H₅F₆NO₅S₂ and a molecular weight of 361.24 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide.

Molecular Properties

• Compound Name: 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide
• PubChem CID: 139244927
• Molecular Formula: C₇H₅F₆NO₅S₂
• Molecular Weight: 361.24 g/mol
• Exact Mass: 360.95
• IUPAC Name: 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide
• SMILES: N#CC(=O)CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H5F6NO5S2/c8-6(9,10)20(16,17)5(2-1-4(15)3-14)21(18,19)7(11,12)13/h5H,1-2H2
• InChIKey: FVJVRTMALYGSJE-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 109.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.24
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide?

The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide (CID 139244927) is 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide.

What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide?

The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide is N#CC(=O)CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.

What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide?

The InChIKey is FVJVRTMALYGSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F6NO5S2/c8-6(9,10)20(16,17)5(2-1-4(15)3-14)21(18,19)7(11,12)13/h5H,1-2H2.

What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide?

4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide has a molecular weight of 361.24 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide is sourced from PubChem (CID 139244927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139244927 — identifiers, structure, computed properties (public domain)

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