2-acetamidoethanesulfonic acid;dihydrate

C4H13NO6S — CID 87177119

IUPAC2-acetamidoethanesulfonic acid;dihydrate
SMILESCC(=O)NCCS(=O)(=O)O.O.O
InChIInChI=1S/C4H9NO4S.2H2O/c1-4(6)5-2-3-10(7,8)9;;/h2-3H2,1H3,(H,5,6)(H,7,8,9);2*1H2
InChIKeyVIUAQLLJKWPPFV-UHFFFAOYSA-N
MW203.22 g/mol
LogP-2.64
Rot. Bonds3

About 2-acetamidoethanesulfonic acid;dihydrate

2-acetamidoethanesulfonic acid;dihydrate (PubChem CID 87177119) has the molecular formula C4H13NO6S and a molecular weight of 203.22 g/mol. Its IUPAC name is 2-acetamidoethanesulfonic acid;dihydrate.

Molecular Properties

Compound Name2-acetamidoethanesulfonic acid;dihydrate
PubChem CID87177119
Molecular FormulaC4H13NO6S
Molecular Weight203.22 g/mol
Exact Mass203.05
IUPAC Name2-acetamidoethanesulfonic acid;dihydrate
SMILESCC(=O)NCCS(=O)(=O)O.O.O
InChIInChI=1S/C4H9NO4S.2H2O/c1-4(6)5-2-3-10(7,8)9;;/h2-3H2,1H3,(H,5,6)(H,7,8,9);2*1H2
InChIKeyVIUAQLLJKWPPFV-UHFFFAOYSA-N
XLogP-2.64
TPSA146.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetamidoethanesulfonic acid;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethanesulfonic acid;dihydrate?
The IUPAC name of 2-acetamidoethanesulfonic acid;dihydrate (CID 87177119) is 2-acetamidoethanesulfonic acid;dihydrate.
What is the SMILES notation for 2-acetamidoethanesulfonic acid;dihydrate?
The canonical SMILES for 2-acetamidoethanesulfonic acid;dihydrate is CC(=O)NCCS(=O)(=O)O.O.O.
What is the InChIKey of 2-acetamidoethanesulfonic acid;dihydrate?
The InChIKey is VIUAQLLJKWPPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S.2H2O/c1-4(6)5-2-3-10(7,8)9;;/h2-3H2,1H3,(H,5,6)(H,7,8,9);2*1H2.
What are the key properties of 2-acetamidoethanesulfonic acid;dihydrate?
2-acetamidoethanesulfonic acid;dihydrate has a molecular weight of 203.22 g/mol, XLogP of -2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethanesulfonic acid;dihydrate is sourced from PubChem (CID 87177119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).