2-acetamidoethanesulfonate

C4H8NO4S- — CID 20521519

IUPAC2-acetamidoethanesulfonate
SMILESCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO4S/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)/p-1
InChIKeyCXJAAWRLVGAKDV-UHFFFAOYSA-M
MW166.18 g/mol
LogP-1.33
Rot. Bonds3

About 2-acetamidoethanesulfonate

2-acetamidoethanesulfonate (PubChem CID 20521519) has the molecular formula C4H8NO4S- and a molecular weight of 166.18 g/mol. Its IUPAC name is 2-acetamidoethanesulfonate.

Molecular Properties

Compound Name2-acetamidoethanesulfonate
PubChem CID20521519
Molecular FormulaC4H8NO4S-
Molecular Weight166.18 g/mol
Exact Mass166.02
IUPAC Name2-acetamidoethanesulfonate
SMILESCC(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C4H9NO4S/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)/p-1
InChIKeyCXJAAWRLVGAKDV-UHFFFAOYSA-M
XLogP-1.33
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 5-1.33
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 2-acetamidoethanesulfonate?
The IUPAC name of 2-acetamidoethanesulfonate (CID 20521519) is 2-acetamidoethanesulfonate.
What is the SMILES notation for 2-acetamidoethanesulfonate?
The canonical SMILES for 2-acetamidoethanesulfonate is CC(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-acetamidoethanesulfonate?
The InChIKey is CXJAAWRLVGAKDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO4S/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)/p-1.
What are the key properties of 2-acetamidoethanesulfonate?
2-acetamidoethanesulfonate has a molecular weight of 166.18 g/mol, XLogP of -1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethanesulfonate is sourced from PubChem (CID 20521519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).