BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Ethanesulfonic Acid

Graphical representations:

Ethanesulfonic acid image

View large 3D structure

Molecular Formula: C2 H5 O3 S -

Natural Isotopic Abundance Mass: 109.1243

Mono-Isotopic Molecular Masses:

  • C12N14: 108.9959397168
  • C13N14: 111.0026493924
  • C12N15: 108.9959397168
  • C13N15: 111.0026493924

InChI String: InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1

canonical and isomeric SMILES: CCS(=O)(=O)[O-]

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
ethanesulfonate

PUBCHEM iupac TRADITIONAL NAME
esylate

PubChem Substance (SID):   85165192   57390302   5144961
PubChem Compound (CID):   3717105   16211027
KEGG: Compound ID   n/a
CAS Registry IDs:   594-45-6
PDB Chemical Component   ESA
Miscellaneous Databases and IDs:   ChemSpider 2948187   NMRShiftDB 20107078   BioCyc CPD-10434   ZINC ZINC03861350   ChemDB 4532329   ChemSpider 17339094

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773