2-(triethylazaniumyl)ethanesulfonate

C8H19NO3S — CID 4188134

IUPAC2-(triethylazaniumyl)ethanesulfonate
SMILESCC[N+](CC)(CC)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H19NO3S/c1-4-9(5-2,6-3)7-8-13(10,11)12/h4-8H2,1-3H3
InChIKeyFSBKBPNHVHWRBJ-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.41
Rot. Bonds6

About 2-(triethylazaniumyl)ethanesulfonate

2-(triethylazaniumyl)ethanesulfonate (PubChem CID 4188134) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-(triethylazaniumyl)ethanesulfonate.

Molecular Properties

Compound Name2-(triethylazaniumyl)ethanesulfonate
PubChem CID4188134
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name2-(triethylazaniumyl)ethanesulfonate
SMILESCC[N+](CC)(CC)CCS(=O)(=O)[O-]
InChIInChI=1S/C8H19NO3S/c1-4-9(5-2,6-3)7-8-13(10,11)12/h4-8H2,1-3H3
InChIKeyFSBKBPNHVHWRBJ-UHFFFAOYSA-N
XLogP0.41
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.41
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 2-(triethylazaniumyl)ethanesulfonate?
The IUPAC name of 2-(triethylazaniumyl)ethanesulfonate (CID 4188134) is 2-(triethylazaniumyl)ethanesulfonate.
What is the SMILES notation for 2-(triethylazaniumyl)ethanesulfonate?
The canonical SMILES for 2-(triethylazaniumyl)ethanesulfonate is CC[N+](CC)(CC)CCS(=O)(=O)[O-].
What is the InChIKey of 2-(triethylazaniumyl)ethanesulfonate?
The InChIKey is FSBKBPNHVHWRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-4-9(5-2,6-3)7-8-13(10,11)12/h4-8H2,1-3H3.
What are the key properties of 2-(triethylazaniumyl)ethanesulfonate?
2-(triethylazaniumyl)ethanesulfonate has a molecular weight of 209.31 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(triethylazaniumyl)ethanesulfonate is sourced from PubChem (CID 4188134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).