1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide

C8H11F8NO8S4 — CID 118517355

IUPAC1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)S(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F8NO8S4/c1-2-3-4-17-29(24,25)8(15,16)28(22,23)5(26(18,19)6(9,10)11)27(20,21)7(12,13)14/h5,17H,2-4H2,1H3
InChIKeyMBAJCAJSNGLRQF-UHFFFAOYSA-N
MW529.43 g/mol
LogP0.82
Rot. Bonds9

About 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide

1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide (PubChem CID 118517355) has the molecular formula C8H11F8NO8S4 and a molecular weight of 529.43 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide
PubChem CID118517355
Molecular FormulaC8H11F8NO8S4
Molecular Weight529.43 g/mol
Exact Mass528.92
IUPAC Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)S(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F8NO8S4/c1-2-3-4-17-29(24,25)8(15,16)28(22,23)5(26(18,19)6(9,10)11)27(20,21)7(12,13)14/h5,17H,2-4H2,1H3
InChIKeyMBAJCAJSNGLRQF-UHFFFAOYSA-N
XLogP0.82
TPSA148.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide
CID 90329011
N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
CID 90329014
N-butyl-N'-[butylsulfamoyl(difluoro)methyl]sulfinyl-1,1-difluoromethanedisulfonamide
CID 123312411
N-butyl-N'-[butylsulfinamoyl(fluoro)methyl]sulfonyl-1,1-difluoromethanedisulfonamide
CID 123481047
[Bis(trifluoromethylsulfonyl)methylsulfonyl-difluoromethyl]sulfonyl-butylazanide
CID 123509576
N-[4-(butylsulfamoyl)-2,2,3,3,4,4-hexafluorobutyl]-1,1,2,2,3,3-hexafluoro-N'-methylsulfonylpropane-1,3-disulfonamide
CID 170261900
N-butyl-1,1,2,2,3,3-hexafluoro-N'-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonylpropane-1,3-disulfonamide
CID 170263391

Frequently Asked Questions

What is the IUPAC name of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide (CID 118517355) is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide is CCCCNS(=O)(=O)C(F)(F)S(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide?
The InChIKey is MBAJCAJSNGLRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F8NO8S4/c1-2-3-4-17-29(24,25)8(15,16)28(22,23)5(26(18,19)6(9,10)11)27(20,21)7(12,13)14/h5,17H,2-4H2,1H3.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide?
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide has a molecular weight of 529.43 g/mol, XLogP of 0.82, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]-N-butyl-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 118517355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).