2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid

C8H19NO4S — CID 58800977

IUPAC2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid
SMILESCOCCCCN(C)CCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-9(5-3-4-7-13-2)6-8-14(10,11)12/h3-8H2,1-2H3,(H,10,11,12)
InChIKeyJGOXMCDTBUCHJB-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.23
Rot. Bonds8

About 2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid

2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid (PubChem CID 58800977) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid
PubChem CID58800977
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid
SMILESCOCCCCN(C)CCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-9(5-3-4-7-13-2)6-8-14(10,11)12/h3-8H2,1-2H3,(H,10,11,12)
InChIKeyJGOXMCDTBUCHJB-UHFFFAOYSA-N
XLogP0.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-methoxybutyl(methyl)amino]ethanesulfonic acid?
The IUPAC name of 2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid (CID 58800977) is 2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid is COCCCCN(C)CCS(=O)(=O)O.
What is the InChIKey of 2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid?
The InChIKey is JGOXMCDTBUCHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4S/c1-9(5-3-4-7-13-2)6-8-14(10,11)12/h3-8H2,1-2H3,(H,10,11,12).
What are the key properties of 2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid?
2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid has a molecular weight of 225.31 g/mol, XLogP of 0.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxybutyl(methyl)amino]ethanesulfonic acid is sourced from PubChem (CID 58800977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).