2-(diethylamino)ethanesulfonic acid

C6H15NO3S — CID 10171291

IUPAC2-(diethylamino)ethanesulfonic acid
SMILESCCN(CC)CCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-3-7(4-2)5-6-11(8,9)10/h3-6H2,1-2H3,(H,8,9,10)
InChIKeyOIXSOQOJISAETD-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.22
Rot. Bonds5

About 2-(diethylamino)ethanesulfonic acid

2-(diethylamino)ethanesulfonic acid (PubChem CID 10171291) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(diethylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(diethylamino)ethanesulfonic acid
PubChem CID10171291
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name2-(diethylamino)ethanesulfonic acid
SMILESCCN(CC)CCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-3-7(4-2)5-6-11(8,9)10/h3-6H2,1-2H3,(H,8,9,10)
InChIKeyOIXSOQOJISAETD-UHFFFAOYSA-N
XLogP0.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethanesulfonic acid?
The IUPAC name of 2-(diethylamino)ethanesulfonic acid (CID 10171291) is 2-(diethylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(diethylamino)ethanesulfonic acid?
The canonical SMILES for 2-(diethylamino)ethanesulfonic acid is CCN(CC)CCS(=O)(=O)O.
What is the InChIKey of 2-(diethylamino)ethanesulfonic acid?
The InChIKey is OIXSOQOJISAETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-3-7(4-2)5-6-11(8,9)10/h3-6H2,1-2H3,(H,8,9,10).
What are the key properties of 2-(diethylamino)ethanesulfonic acid?
2-(diethylamino)ethanesulfonic acid has a molecular weight of 181.26 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethanesulfonic acid is sourced from PubChem (CID 10171291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).