1-(triethylazaniumyl)propane-1-sulfonate

C9H21NO3S — CID 118091857

IUPAC1-(triethylazaniumyl)propane-1-sulfonate
SMILESCCC([N+](CC)(CC)CC)S(=O)(=O)[O-]
InChIInChI=1S/C9H21NO3S/c1-5-9(14(11,12)13)10(6-2,7-3)8-4/h9H,5-8H2,1-4H3
InChIKeyWZBCSRVFVLLOHF-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.14
Rot. Bonds6

About 1-(triethylazaniumyl)propane-1-sulfonate

1-(triethylazaniumyl)propane-1-sulfonate (PubChem CID 118091857) has the molecular formula C9H21NO3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-(triethylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name1-(triethylazaniumyl)propane-1-sulfonate
PubChem CID118091857
Molecular FormulaC9H21NO3S
Molecular Weight223.34 g/mol
Exact Mass223.12
IUPAC Name1-(triethylazaniumyl)propane-1-sulfonate
SMILESCCC([N+](CC)(CC)CC)S(=O)(=O)[O-]
InChIInChI=1S/C9H21NO3S/c1-5-9(14(11,12)13)10(6-2,7-3)8-4/h9H,5-8H2,1-4H3
InChIKeyWZBCSRVFVLLOHF-UHFFFAOYSA-N
XLogP1.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-(triethylazaniumyl)propane-1-sulfonate?
The IUPAC name of 1-(triethylazaniumyl)propane-1-sulfonate (CID 118091857) is 1-(triethylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 1-(triethylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 1-(triethylazaniumyl)propane-1-sulfonate is CCC([N+](CC)(CC)CC)S(=O)(=O)[O-].
What is the InChIKey of 1-(triethylazaniumyl)propane-1-sulfonate?
The InChIKey is WZBCSRVFVLLOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S/c1-5-9(14(11,12)13)10(6-2,7-3)8-4/h9H,5-8H2,1-4H3.
What are the key properties of 1-(triethylazaniumyl)propane-1-sulfonate?
1-(triethylazaniumyl)propane-1-sulfonate has a molecular weight of 223.34 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(triethylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 118091857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).