N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide

C7H12F5NO6S3 — CID 90329011

IUPACN-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F5NO6S3/c1-2-3-4-13-22(18,19)7(11,12)21(16,17)5-20(14,15)6(8,9)10/h13H,2-5H2,1H3
InChIKeyAPSYXGOHPOHBTO-UHFFFAOYSA-N
MW397.37 g/mol
LogP0.56
Rot. Bonds8

About N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide

N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide (PubChem CID 90329011) has the molecular formula C7H12F5NO6S3 and a molecular weight of 397.37 g/mol. Its IUPAC name is N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide
PubChem CID90329011
Molecular FormulaC7H12F5NO6S3
Molecular Weight397.37 g/mol
Exact Mass396.97
IUPAC NameN-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F5NO6S3/c1-2-3-4-13-22(18,19)7(11,12)21(16,17)5-20(14,15)6(8,9)10/h13H,2-5H2,1H3
InChIKeyAPSYXGOHPOHBTO-UHFFFAOYSA-N
XLogP0.56
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,1-difluoro-N-octadecylethanesulfonamide
CID 58122746
N-butyl-1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-2-sulfonamide
CID 88612775
nonane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175845377
N-(2,2,2-trifluoroethylsulfamoyl)butan-1-amine
CID 22621393
1-(trifluoromethylsulfonylmethylsulfonyl)ethane
CID 123864509
decylsulfonyl(trifluoromethylsulfonyl)azanide
CID 59998584
tricosane;trifluoromethanesulfonic acid
CID 161255361
bis(trifluoromethylsulfonyl)azanide;triheptylazanium
CID 134716538
magnesium;potassium;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane;trichloride
CID 86749078
methyl 4-(trifluoromethylsulfonylamino)butanoate chloride
CID 157091886
bis(trifluoromethylsulfonyl)azanide;tris-decyl(methyl)azanium
CID 175748915
bis(trifluoromethylsulfonyl)azanide;hexyl(trimethyl)azanium
CID 12991990

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide?
The IUPAC name of N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide (CID 90329011) is N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide is CCCCNS(=O)(=O)C(F)(F)S(=O)(=O)CS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide?
The InChIKey is APSYXGOHPOHBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F5NO6S3/c1-2-3-4-13-22(18,19)7(11,12)21(16,17)5-20(14,15)6(8,9)10/h13H,2-5H2,1H3.
What are the key properties of N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide?
N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide has a molecular weight of 397.37 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1-difluoro-1-(trifluoromethylsulfonylmethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 90329011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).