Isethionate

HCID 3955599

Notes Reactions

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Basic information

Standard SMILES: O=S(=O)([O-])CCO
InChIKey: SUMDYPCJJOFFON-UHFFFAOYSA-M
Molecular formula: C2H5O4S-
Average molar mass: 125.13 g/mol
Monoisotopic mass: 124.99085481

Names & identifiers

Preferred name: Isethionate
IUPAC: 2-hydroxyethanesulfonate

Names & synonyms

IsethionateCHEBI:61904RefChem:10874972-Hydroxyethanesulfonate2-hydroxyethane-1-sulfonateIsethionate(1-)2-Hydroxyethanesulfonate(1-)SUMDYPCJJOFFON-UHFFFAOYSA-MNCGC00248569-01Q27131488

Database identifiers

PubChem CID: 3955599
ChEBI: CHEBI:61904
Nikkaji: J257.576K

Properties

Computed structural properties

XLogP: -1.7
Topological polar surface area: 85.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 7
Formal charge: -1
Complexity: 104

Related reactions

5 records

New reaction record

HRID 201156As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 318467As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 801833As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 806274As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1114263As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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