4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide

C7H5F6NO5S2 — CID 139244927

IUPAC4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide
SMILESN#CC(=O)CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=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
InChIKeyFVJVRTMALYGSJE-UHFFFAOYSA-N
MW361.24 g/mol
LogP1.05
Rot. Bonds5

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 Name4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide
PubChem CID139244927
Molecular FormulaC7H5F6NO5S2
Molecular Weight361.24 g/mol
Exact Mass360.95
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butanoyl cyanide
SMILESN#CC(=O)CCC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=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
InChIKeyFVJVRTMALYGSJE-UHFFFAOYSA-N
XLogP1.05
TPSA109.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1,1-bis(trifluoromethylsulfonyl)propane
CID 139244935
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244923
4-methylsulfanyl-1,1-bis(trifluoromethylsulfonyl)butane
CID 126660409
4,4-bis(trifluoromethylsulfonyl)butyl-chloro-dimethyl-λ4-sulfane
CID 126660364
propan-2-yl 4,4-bis[(1,1-difluoro-2-oxo-2-propan-2-yloxyethyl)sulfonyl]butanoate
CID 118886338
3-bromo-5-chloro-1,1-bis(trifluoromethylsulfonyl)pentane
CID 87353259
3-hydroxy-2-(trifluoromethylsulfonyl)propanoic acid
CID 90731655
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;sulfane
CID 175721690
[2-methyl-6,6-bis(trifluoromethylsulfonyl)hexan-3-yl] but-3-enoate
CID 58193508
1,1-bis(trifluoromethylsulfonyl)heptane;pyridine
CID 155012693
2,2-bis(trifluoromethylsulfonyl)ethylcyclohexane
CID 87174631
2,2-bis(trifluoromethylsulfonyl)acetamide
CID 139995086

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).