2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid

C8H8F9NO4S — CID 23236626

IUPAC2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
SMILESCC(C)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F9NO4S/c1-4(2,3(19)20)18-23(21,22)8(16,17)6(11,12)5(9,10)7(13,14)15/h18H,1-2H3,(H,19,20)
InChIKeyAAZCVKSMEDBFSW-UHFFFAOYSA-N
MW385.20 g/mol
LogP2.19
Rot. Bonds6

About 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid

2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid (PubChem CID 23236626) has the molecular formula C8H8F9NO4S and a molecular weight of 385.20 g/mol. Its IUPAC name is 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
PubChem CID23236626
Molecular FormulaC8H8F9NO4S
Molecular Weight385.20 g/mol
Exact Mass385.00
IUPAC Name2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid
SMILESCC(C)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H8F9NO4S/c1-4(2,3(19)20)18-23(21,22)8(16,17)6(11,12)5(9,10)7(13,14)15/h18H,1-2H3,(H,19,20)
InChIKeyAAZCVKSMEDBFSW-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
The IUPAC name of 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid (CID 23236626) is 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid.
What is the SMILES notation for 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
The canonical SMILES for 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid is CC(C)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
The InChIKey is AAZCVKSMEDBFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F9NO4S/c1-4(2,3(19)20)18-23(21,22)8(16,17)6(11,12)5(9,10)7(13,14)15/h18H,1-2H3,(H,19,20).
What are the key properties of 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid?
2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid has a molecular weight of 385.20 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)propanoic acid is sourced from PubChem (CID 23236626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).