2-hydroxyethanesulfonate

C2H5O4S- — CID 3955599

IUPAC2-hydroxyethanesulfonate
SMILESO=S(=O)([O-])CCO
InChIInChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1
InChIKeySUMDYPCJJOFFON-UHFFFAOYSA-M
MW125.12 g/mol
LogP-1.48
Rot. Bonds2

About 2-hydroxyethanesulfonate

2-hydroxyethanesulfonate (PubChem CID 3955599) has the molecular formula C2H5O4S- and a molecular weight of 125.12 g/mol. Its IUPAC name is 2-hydroxyethanesulfonate.

Molecular Properties

Compound Name2-hydroxyethanesulfonate
PubChem CID3955599
Molecular FormulaC2H5O4S-
Molecular Weight125.12 g/mol
Exact Mass124.99
IUPAC Name2-hydroxyethanesulfonate
SMILESO=S(=O)([O-])CCO
InChIInChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1
InChIKeySUMDYPCJJOFFON-UHFFFAOYSA-M
XLogP-1.48
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.12
LogP ≤ 5-1.48
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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Related Compounds

Isethionic Acid
CID 7866
Sodium Isethionate
CID 517063
1-Propanesulfonic acid, 3-hydroxy-
CID 85181
Acetaldehyde sodium bisulfite
CID 23683752
1-Propanesulfonic acid, 3-hydroxy-, sodium salt (1:1)
CID 23687212
Ethanesulfonic acid, 2-hydroxy-, potassium salt (1:1)
CID 23689117
2-Hydroxyethane-1-sulfonyl chloride
CID 13138998
Isethionic acid amide
CID 20504590
Ethanesulfonic acid, 2-hydroxy-, ammonium salt (1:1)
CID 93602
Ethanesulfonic acid, 2-hydroxy-, methyl ester
CID 149898
Ethanesulfonic acid, 2-hydroxy-, ethyl ester
CID 148830
(1R)-1-hydroxyethanesulfonic acid
CID 76957335

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethanesulfonate?
The IUPAC name of 2-hydroxyethanesulfonate (CID 3955599) is 2-hydroxyethanesulfonate.
What is the SMILES notation for 2-hydroxyethanesulfonate?
The canonical SMILES for 2-hydroxyethanesulfonate is O=S(=O)([O-])CCO.
What is the InChIKey of 2-hydroxyethanesulfonate?
The InChIKey is SUMDYPCJJOFFON-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1.
What are the key properties of 2-hydroxyethanesulfonate?
2-hydroxyethanesulfonate has a molecular weight of 125.12 g/mol, XLogP of -1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethanesulfonate is sourced from PubChem (CID 3955599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).