Standard Compound Records

Database Entry: cq_02868

2D-Structure

3D-Structure

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Basic Information

Name:2-Hydroxyethanesulfonate;2-Hydroxyethanesulfonic acid;2-Hydroxyethane-1-sulfonic acid;Isethionic acid;Isethionate
Synonyms:2-Hydroxyethanesulfonate;2-Hydroxyethanesulfonic acid;2-Hydroxyethane-1-sulfonic acid;Isethionic acid;Isethionate;(2-Hydroxyethyl)sulfonic acid;107-36-8;1561-99-5;1562-00-1;2-Hydroxyethanesulphonic acid;4-04-00-00084 (Beilstein Handbook Reference);51694-03-2;57267-78-4;AI3-19644;BRN 1751214;Caswell No. 502;EINECS 203-484-3;EPA Pesticide Chemical Code 047701;Ethanesulfonic acid, 2-hydroxy-;Ethanolsulfonic acid;Hydroxyethylsulfonic acid;ISETHIONIC ACID;Kyselina 2-hydroxyethansulfonova [Czech];Kyselina isethionova [Czech];NSC 60516;USAF DO-14;2-hydroxyethanesulfonic acid;(2-Hydroxyethyl)sulfonate;2-Hydroxyethane-1-sulfonate;2-Hydroxyethanesulphonate;Ethanolsulfonate;Hydroxyethylsulfonate;Isethionic acid sodium salt;Kyselina isethionova;Potassium 2-hydroxyethanesulfonate;Potassium isethionate;Sodium 2-hydroxyethanesulfonate;Sodium 2-hydroxyethyl sulfonate;Sodium beta-hydroxyethanesulfonate;Sodium isethionate
Molecular Weight:126.13164
Formula:C2H6O4S
CAS:107-36-8;1561-99-5;1562-00-1;51694-03-2;57267-78-4
Isomeric SMILES:C(CS(=O)(=O)O)O
Canonical SMILES:C(CS(=O)(=O)O)O
InChI:InChI=1/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
Experimental Water Solubility:1000 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:103 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.17 [Predicted by ALOGPS]; -1.7 [Predicted by PubChem via XLOGP]; -3.36 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05123
PubChem SID:150972
PubChem CID:7866
ChemIDplus:000107368
CHEBI:
HMDB:|HMDB03903|
PDB Component ID:
MetaCyc ID:|CPD-3745|
UM-BBD ID:
BMRB ID:|isethionic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00138 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C211812,9,3,41157.2N_AN_AN_A
2C212911,13,5,62255.3N_AN_AN_A
3O9611,133N_AN_AN_AN_A
4O10713,244N_AN_AN_AN_A
5O751354N_AN_AN_AN_A
6O851364N_AN_AN_AN_A
7S131012,10,7,877N_AN_AN_AN_A
8H3311N_AN_A4.09N_AN_AN_A
9H4311N_AN_A4.09N_AN_AN_A
10H5412N_AN_A3.6N_AN_AN_A
11H6412N_AN_A3.6N_AN_AN_A
12H119N_AN_A4.78N_AN_AN_A
13H2210N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:125.998679371
C13N14 Mass data:128.005389047
C12N15 Mass data:125.998679371
C13N15 Mass data:128.005389047

Miscellanea

Order_Status:DONE
Organism:bma; map; bpm; bps; bte; fal; ko; reh; rha; sme; hsa; bml; bmn; bmv; bxe
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: