3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate

C10H19F5N2O5S2 — CID 165364575

IUPAC3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H19F5N2O5S2/c1-17(2,7-4-8-23(18,19)20)6-3-5-16-24(21,22)10(14,15)9(11,12)13/h16H,3-8H2,1-2H3
InChIKeyGDVFZOZBFJNYEM-UHFFFAOYSA-N
MW406.40 g/mol
LogP0.46
Rot. Bonds10

About 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate (PubChem CID 165364575) has the molecular formula C10H19F5N2O5S2 and a molecular weight of 406.40 g/mol. Its IUPAC name is 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate
PubChem CID165364575
Molecular FormulaC10H19F5N2O5S2
Molecular Weight406.40 g/mol
Exact Mass406.07
IUPAC Name3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-]
InChIInChI=1S/C10H19F5N2O5S2/c1-17(2,7-4-8-23(18,19)20)6-3-5-16-24(21,22)10(14,15)9(11,12)13/h16H,3-8H2,1-2H3
InChIKeyGDVFZOZBFJNYEM-UHFFFAOYSA-N
XLogP0.46
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 50.46
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate (CID 165364575) is 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate is C[N+](C)(CCCNS(=O)(=O)C(F)(F)C(F)(F)F)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?
The InChIKey is GDVFZOZBFJNYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F5N2O5S2/c1-17(2,7-4-8-23(18,19)20)6-3-5-16-24(21,22)10(14,15)9(11,12)13/h16H,3-8H2,1-2H3.
What are the key properties of 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 406.40 g/mol, XLogP of 0.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[3-(1,1,2,2,2-pentafluoroethylsulfonylamino)propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 165364575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).