1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide

C6H7F9N2O4S2 — CID 118155834

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide
SMILESCNCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F9N2O4S2/c1-16-2-22(18,19)17-23(20,21)6(14,15)4(9,10)3(7,8)5(11,12)13/h16-17H,2H2,1H3
InChIKeyZVHKIXBUOZZKCU-UHFFFAOYSA-N
MW406.25 g/mol
LogP0.84
Rot. Bonds7

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide (PubChem CID 118155834) has the molecular formula C6H7F9N2O4S2 and a molecular weight of 406.25 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide
PubChem CID118155834
Molecular FormulaC6H7F9N2O4S2
Molecular Weight406.25 g/mol
Exact Mass405.97
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide
SMILESCNCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F9N2O4S2/c1-16-2-22(18,19)17-23(20,21)6(14,15)4(9,10)3(7,8)5(11,12)13/h16-17H,2H2,1H3
InChIKeyZVHKIXBUOZZKCU-UHFFFAOYSA-N
XLogP0.84
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide (CID 118155834) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide is CNCS(=O)(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide?
The InChIKey is ZVHKIXBUOZZKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F9N2O4S2/c1-16-2-22(18,19)17-23(20,21)6(14,15)4(9,10)3(7,8)5(11,12)13/h16-17H,2H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide has a molecular weight of 406.25 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(methylaminomethylsulfonyl)butane-1-sulfonamide is sourced from PubChem (CID 118155834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).