4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid

C8H19NO4S — CID 20612927

IUPAC4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid
SMILESCN(C)CCOCCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-9(2)5-7-13-6-3-4-8-14(10,11)12/h3-8H2,1-2H3,(H,10,11,12)
InChIKeySQWZHMJFTJRMBG-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.23
Rot. Bonds8

About 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid

4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid (PubChem CID 20612927) has the molecular formula C8H19NO4S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid
PubChem CID20612927
Molecular FormulaC8H19NO4S
Molecular Weight225.31 g/mol
Exact Mass225.10
IUPAC Name4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid
SMILESCN(C)CCOCCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-9(2)5-7-13-6-3-4-8-14(10,11)12/h3-8H2,1-2H3,(H,10,11,12)
InChIKeySQWZHMJFTJRMBG-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 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid?
The IUPAC name of 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid (CID 20612927) is 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid is CN(C)CCOCCCCS(=O)(=O)O.
What is the InChIKey of 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid?
The InChIKey is SQWZHMJFTJRMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4S/c1-9(2)5-7-13-6-3-4-8-14(10,11)12/h3-8H2,1-2H3,(H,10,11,12).
What are the key properties of 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid?
4-[2-(dimethylamino)ethoxy]butane-1-sulfonic 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 4-[2-(dimethylamino)ethoxy]butane-1-sulfonic acid is sourced from PubChem (CID 20612927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).