1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate

C8H17NO4S — CID 23116065

IUPAC1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate
SMILESCCOC[N+]1(C)CCCC1S(=O)(=O)[O-]
InChIInChI=1S/C8H17NO4S/c1-3-13-7-9(2)6-4-5-8(9)14(10,11)12/h8H,3-7H2,1-2H3
InChIKeyYWBRUEKCHKYAQW-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.09
Rot. Bonds4

About 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate

1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate (PubChem CID 23116065) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate.

Molecular Properties

Compound Name1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate
PubChem CID23116065
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate
SMILESCCOC[N+]1(C)CCCC1S(=O)(=O)[O-]
InChIInChI=1S/C8H17NO4S/c1-3-13-7-9(2)6-4-5-8(9)14(10,11)12/h8H,3-7H2,1-2H3
InChIKeyYWBRUEKCHKYAQW-UHFFFAOYSA-N
XLogP0.09
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate?
The IUPAC name of 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate (CID 23116065) is 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate.
What is the SMILES notation for 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate?
The canonical SMILES for 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate is CCOC[N+]1(C)CCCC1S(=O)(=O)[O-].
What is the InChIKey of 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate?
The InChIKey is YWBRUEKCHKYAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-3-13-7-9(2)6-4-5-8(9)14(10,11)12/h8H,3-7H2,1-2H3.
What are the key properties of 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate?
1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate has a molecular weight of 223.29 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonate is sourced from PubChem (CID 23116065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).