potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate

C9H14F5KN2O4S — CID 23563876

IUPACpotassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate
SMILESCN(CCCNC(=O)C(F)(F)C(F)(F)F)CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C9H15F5N2O4S.K/c1-16(5-6-21(18,19)20)4-2-3-15-7(17)8(10,11)9(12,13)14;/h2-6H2,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1
InChIKeyYMDKJPXACGCKAD-UHFFFAOYSA-M
MW380.38 g/mol
LogP-2.83
Rot. Bonds8

About potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate

potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate (PubChem CID 23563876) has the molecular formula C9H14F5KN2O4S and a molecular weight of 380.38 g/mol. Its IUPAC name is potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate
PubChem CID23563876
Molecular FormulaC9H14F5KN2O4S
Molecular Weight380.38 g/mol
Exact Mass380.02
IUPAC Namepotassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate
SMILESCN(CCCNC(=O)C(F)(F)C(F)(F)F)CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C9H15F5N2O4S.K/c1-16(5-6-21(18,19)20)4-2-3-15-7(17)8(10,11)9(12,13)14;/h2-6H2,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1
InChIKeyYMDKJPXACGCKAD-UHFFFAOYSA-M
XLogP-2.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 5-2.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate?
The IUPAC name of potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate (CID 23563876) is potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate.
What is the SMILES notation for potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate?
The canonical SMILES for potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate is CN(CCCNC(=O)C(F)(F)C(F)(F)F)CCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate?
The InChIKey is YMDKJPXACGCKAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15F5N2O4S.K/c1-16(5-6-21(18,19)20)4-2-3-15-7(17)8(10,11)9(12,13)14;/h2-6H2,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1.
What are the key properties of potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate?
potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate has a molecular weight of 380.38 g/mol, XLogP of -2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[methyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]ethanesulfonate is sourced from PubChem (CID 23563876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).