2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid

C6H8F5NO4S — CID 130266586

IUPAC2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H8F5NO4S/c1-12(2-3-17(14,15)16)4(13)5(7,8)6(9,10)11/h2-3H2,1H3,(H,14,15,16)
InChIKeyFDKFHVJCNMXVEK-UHFFFAOYSA-N
MW285.19 g/mol
LogP0.53
Rot. Bonds4

About 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid

2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid (PubChem CID 130266586) has the molecular formula C6H8F5NO4S and a molecular weight of 285.19 g/mol. Its IUPAC name is 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid
PubChem CID130266586
Molecular FormulaC6H8F5NO4S
Molecular Weight285.19 g/mol
Exact Mass285.01
IUPAC Name2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid
SMILESCN(CCS(=O)(=O)O)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H8F5NO4S/c1-12(2-3-17(14,15)16)4(13)5(7,8)6(9,10)11/h2-3H2,1H3,(H,14,15,16)
InChIKeyFDKFHVJCNMXVEK-UHFFFAOYSA-N
XLogP0.53
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid (CID 130266586) is 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid is CN(CCS(=O)(=O)O)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid?
The InChIKey is FDKFHVJCNMXVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F5NO4S/c1-12(2-3-17(14,15)16)4(13)5(7,8)6(9,10)11/h2-3H2,1H3,(H,14,15,16).
What are the key properties of 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid?
2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid has a molecular weight of 285.19 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonic acid is sourced from PubChem (CID 130266586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).