sodium 2-acetamidoethanesulfonate

C4H8NNaO4S — CID 23679146

IUPACsodium 2-acetamidoethanesulfonate
SMILESCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H9NO4S.Na/c1-4(6)5-2-3-10(7,8)9;/h2-3H2,1H3,(H,5,6)(H,7,8,9);/q;+1/p-1
InChIKeyBLMGCWKTPLCEGA-UHFFFAOYSA-M
MW189.17 g/mol
LogP-4.33
Rot. Bonds3

About sodium 2-acetamidoethanesulfonate

sodium 2-acetamidoethanesulfonate (PubChem CID 23679146) has the molecular formula C4H8NNaO4S and a molecular weight of 189.17 g/mol. Its IUPAC name is sodium 2-acetamidoethanesulfonate.

Molecular Properties

Compound Namesodium 2-acetamidoethanesulfonate
PubChem CID23679146
Molecular FormulaC4H8NNaO4S
Molecular Weight189.17 g/mol
Exact Mass189.01
IUPAC Namesodium 2-acetamidoethanesulfonate
SMILESCC(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H9NO4S.Na/c1-4(6)5-2-3-10(7,8)9;/h2-3H2,1H3,(H,5,6)(H,7,8,9);/q;+1/p-1
InChIKeyBLMGCWKTPLCEGA-UHFFFAOYSA-M
XLogP-4.33
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-4.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium 2-acetamidoethanesulfonate?
The IUPAC name of sodium 2-acetamidoethanesulfonate (CID 23679146) is sodium 2-acetamidoethanesulfonate.
What is the SMILES notation for sodium 2-acetamidoethanesulfonate?
The canonical SMILES for sodium 2-acetamidoethanesulfonate is CC(=O)NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-acetamidoethanesulfonate?
The InChIKey is BLMGCWKTPLCEGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO4S.Na/c1-4(6)5-2-3-10(7,8)9;/h2-3H2,1H3,(H,5,6)(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-acetamidoethanesulfonate?
sodium 2-acetamidoethanesulfonate has a molecular weight of 189.17 g/mol, XLogP of -4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-acetamidoethanesulfonate is sourced from PubChem (CID 23679146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).