BMRB

Biological Magnetic Resonance Data Bank


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

Isethionic Acid

Isethionic Acid bmse000242 - Data bmse000819 - Data bmst000319 - Theory

Isethionic Acid synonyms

Kyselina 2-hydroxyethansulfonova [Czech]; Kyselina isethionova [Czech]; 2-Hydroxyethanesulphonic acid; Isethionic acid; Ethanolsulfonic acid; 2-Hydroxyethanesulfonate; 2-Hydroxyethane-1-sulfonic acid; (2-Hydroxyethyl)sulfonic acid; 2-Hydroxyethanesulfonic acid; ISETHIONIC ACID; Isethionate

Wikipedia:

Graphical representations:

Isethionic acid image

View large 3D structure

Molecular Formula: C2 H6 O4 S

Natural Isotopic Abundance Mass: 126.1316400000

Mono-Isotopic Molecular Masses:

  • C12N14: 125.998679371
  • C13N14: 128.005389047
  • C12N15: 125.998679371
  • C13N15: 128.005389047

InChI String: InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

isomeric and canonical SMILES: C(CS(=O)(=O)O)O

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
2-hydroxyethanesulfonic acid

PubChem Substance (SID):   85165050   150972   7545
PubChem Compound (CID):   7866
KEGG: Compound ID   C05123
CAS Registry IDs:   107-36-8   1561-99-5   1562-00-1   51694-03-2   57267-78-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   EINECS 203-484-3   Beilstein Handbook Reference 4-04-00-00084   NSC 60516

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