2-aminoethanesulfonic acid;hydrochloride

C2H8ClNO3S — CID 22174439

IUPAC2-aminoethanesulfonic acid;hydrochloride
SMILESCl.NCCS(=O)(=O)O
InChIInChI=1S/C2H7NO3S.ClH/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);1H
InChIKeyWTSLUSVMTIYTKZ-UHFFFAOYSA-N
MW161.61 g/mol
LogP-0.75
Rot. Bonds2

About 2-aminoethanesulfonic acid;hydrochloride

2-aminoethanesulfonic acid;hydrochloride (PubChem CID 22174439) has the molecular formula C2H8ClNO3S and a molecular weight of 161.61 g/mol. Its IUPAC name is 2-aminoethanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name2-aminoethanesulfonic acid;hydrochloride
PubChem CID22174439
Molecular FormulaC2H8ClNO3S
Molecular Weight161.61 g/mol
Exact Mass160.99
IUPAC Name2-aminoethanesulfonic acid;hydrochloride
SMILESCl.NCCS(=O)(=O)O
InChIInChI=1S/C2H7NO3S.ClH/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);1H
InChIKeyWTSLUSVMTIYTKZ-UHFFFAOYSA-N
XLogP-0.75
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.61
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
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-aminoethanesulfonic acid;hydrochloride?
The IUPAC name of 2-aminoethanesulfonic acid;hydrochloride (CID 22174439) is 2-aminoethanesulfonic acid;hydrochloride.
What is the SMILES notation for 2-aminoethanesulfonic acid;hydrochloride?
The canonical SMILES for 2-aminoethanesulfonic acid;hydrochloride is Cl.NCCS(=O)(=O)O.
What is the InChIKey of 2-aminoethanesulfonic acid;hydrochloride?
The InChIKey is WTSLUSVMTIYTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7NO3S.ClH/c3-1-2-7(4,5)6;/h1-3H2,(H,4,5,6);1H.
What are the key properties of 2-aminoethanesulfonic acid;hydrochloride?
2-aminoethanesulfonic acid;hydrochloride has a molecular weight of 161.61 g/mol, XLogP of -0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonic acid;hydrochloride is sourced from PubChem (CID 22174439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).