N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide

C8H11F9N2O5S3 — CID 123689258

IUPACN-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F9N2O5S3/c1-2-3-4-18-26(21,22)7(13,14)5(9,10)6(11,12)25(20)19-27(23,24)8(15,16)17/h18-19H,2-4H2,1H3
InChIKeyULJMYMZAKKYWMZ-UHFFFAOYSA-N
MW482.37 g/mol
LogP1.63
Rot. Bonds10

About N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide

N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide (PubChem CID 123689258) has the molecular formula C8H11F9N2O5S3 and a molecular weight of 482.37 g/mol. Its IUPAC name is N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide
PubChem CID123689258
Molecular FormulaC8H11F9N2O5S3
Molecular Weight482.37 g/mol
Exact Mass481.97
IUPAC NameN-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide
SMILESCCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F9N2O5S3/c1-2-3-4-18-26(21,22)7(13,14)5(9,10)6(11,12)25(20)19-27(23,24)8(15,16)17/h18-19H,2-4H2,1H3
InChIKeyULJMYMZAKKYWMZ-UHFFFAOYSA-N
XLogP1.63
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide?
The IUPAC name of N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide (CID 123689258) is N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide.
What is the SMILES notation for N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide?
The canonical SMILES for N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide is CCCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide?
The InChIKey is ULJMYMZAKKYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F9N2O5S3/c1-2-3-4-18-26(21,22)7(13,14)5(9,10)6(11,12)25(20)19-27(23,24)8(15,16)17/h18-19H,2-4H2,1H3.
What are the key properties of N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide?
N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide has a molecular weight of 482.37 g/mol, XLogP of 1.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfinamoyl)propane-1-sulfonamide is sourced from PubChem (CID 123689258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).