diethylaminomethanesulfonic acid

C5H13NO3S — CID 22146458

IUPACdiethylaminomethanesulfonic acid
SMILESCCN(CC)CS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-3-6(4-2)5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9)
InChIKeyDBWQUERGVAUAIV-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.17
Rot. Bonds4

About diethylaminomethanesulfonic acid

diethylaminomethanesulfonic acid (PubChem CID 22146458) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is diethylaminomethanesulfonic acid.

Molecular Properties

Compound Namediethylaminomethanesulfonic acid
PubChem CID22146458
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Namediethylaminomethanesulfonic acid
SMILESCCN(CC)CS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-3-6(4-2)5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9)
InChIKeyDBWQUERGVAUAIV-UHFFFAOYSA-N
XLogP0.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.17
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 diethylaminomethanesulfonic acid?
The IUPAC name of diethylaminomethanesulfonic acid (CID 22146458) is diethylaminomethanesulfonic acid.
What is the SMILES notation for diethylaminomethanesulfonic acid?
The canonical SMILES for diethylaminomethanesulfonic acid is CCN(CC)CS(=O)(=O)O.
What is the InChIKey of diethylaminomethanesulfonic acid?
The InChIKey is DBWQUERGVAUAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-3-6(4-2)5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9).
What are the key properties of diethylaminomethanesulfonic acid?
diethylaminomethanesulfonic acid has a molecular weight of 167.23 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethylaminomethanesulfonic acid is sourced from PubChem (CID 22146458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).