1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid

C8H18NO4S+ — CID 23116066

IUPAC1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid
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/p+1
InChIKeyYWBRUEKCHKYAQW-UHFFFAOYSA-O
MW224.30 g/mol
LogP0.43
Rot. Bonds4

About 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid

1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid (PubChem CID 23116066) has the molecular formula C8H18NO4S+ and a molecular weight of 224.30 g/mol. Its IUPAC name is 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid.

Molecular Properties

Compound Name1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid
PubChem CID23116066
Molecular FormulaC8H18NO4S+
Molecular Weight224.30 g/mol
Exact Mass224.10
IUPAC Name1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid
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/p+1
InChIKeyYWBRUEKCHKYAQW-UHFFFAOYSA-O
XLogP0.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
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-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid?
The IUPAC name of 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid (CID 23116066) is 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid.
What is the SMILES notation for 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid?
The canonical SMILES for 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid is CCOC[N+]1(C)CCCC1S(=O)(=O)O.
What is the InChIKey of 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid?
The InChIKey is YWBRUEKCHKYAQW-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid?
1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid has a molecular weight of 224.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethoxymethyl)-1-methylpyrrolidin-1-ium-2-sulfonic acid is sourced from PubChem (CID 23116066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).