1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide

C8H8F9NO3S — CID 86614459

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide
SMILESCN(CC1CO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F9NO3S/c1-18(2-4-3-21-4)22(19,20)8(16,17)6(11,12)5(9,10)7(13,14)15/h4H,2-3H2,1H3
InChIKeyWUHMJNPEZIJSEW-UHFFFAOYSA-N
MW369.21 g/mol
LogP2.07
Rot. Bonds6

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide (PubChem CID 86614459) has the molecular formula C8H8F9NO3S and a molecular weight of 369.21 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide
PubChem CID86614459
Molecular FormulaC8H8F9NO3S
Molecular Weight369.21 g/mol
Exact Mass369.01
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide
SMILESCN(CC1CO1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H8F9NO3S/c1-18(2-4-3-21-4)22(19,20)8(16,17)6(11,12)5(9,10)7(13,14)15/h4H,2-3H2,1H3
InChIKeyWUHMJNPEZIJSEW-UHFFFAOYSA-N
XLogP2.07
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide (CID 86614459) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide is CN(CC1CO1)S(=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-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide?
The InChIKey is WUHMJNPEZIJSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F9NO3S/c1-18(2-4-3-21-4)22(19,20)8(16,17)6(11,12)5(9,10)7(13,14)15/h4H,2-3H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide has a molecular weight of 369.21 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 86614459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).