2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate

C6H7F5NO4S- — CID 140799778

IUPAC2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate
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)/p-1
InChIKeyFDKFHVJCNMXVEK-UHFFFAOYSA-M
MW284.18 g/mol
LogP0.19
Rot. Bonds4

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

2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate (PubChem CID 140799778) has the molecular formula C6H7F5NO4S- and a molecular weight of 284.18 g/mol. Its IUPAC name is 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate.

Molecular Properties

Compound Name2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate
PubChem CID140799778
Molecular FormulaC6H7F5NO4S-
Molecular Weight284.18 g/mol
Exact Mass284.00
IUPAC Name2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate
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)/p-1
InChIKeyFDKFHVJCNMXVEK-UHFFFAOYSA-M
XLogP0.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]ethanesulfonate?
The IUPAC name of 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate (CID 140799778) is 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate.
What is the SMILES notation for 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate?
The canonical SMILES for 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate 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]ethanesulfonate?
The InChIKey is FDKFHVJCNMXVEK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate?
2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate has a molecular weight of 284.18 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]ethanesulfonate is sourced from PubChem (CID 140799778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).