sodium 2-hydroxyethanesulfonate

C2H5NaO4S — CID 517063

IUPACsodium 2-hydroxyethanesulfonate
SMILESO=S(=O)([O-])CCO.[Na+]
InChIInChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);/q;+1/p-1
InChIKeyLADXKQRVAFSPTR-UHFFFAOYSA-M
MW148.11 g/mol
LogP-4.47
Rot. Bonds2

About sodium 2-hydroxyethanesulfonate

sodium 2-hydroxyethanesulfonate (PubChem CID 517063) has the molecular formula C2H5NaO4S and a molecular weight of 148.11 g/mol. Its IUPAC name is sodium 2-hydroxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-hydroxyethanesulfonate
PubChem CID517063
Molecular FormulaC2H5NaO4S
Molecular Weight148.11 g/mol
Exact Mass147.98
IUPAC Namesodium 2-hydroxyethanesulfonate
SMILESO=S(=O)([O-])CCO.[Na+]
InChIInChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);/q;+1/p-1
InChIKeyLADXKQRVAFSPTR-UHFFFAOYSA-M
XLogP-4.47
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 5-4.47
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 Methyl Isethionate
CID 76962096
Acetaldehyde sodium bisulfite
CID 23683752
1-Propanesulfonic acid, 3-hydroxy-, sodium salt (1:1)
CID 23687212
Isethionate
CID 3955599
Ethanesulfonic acid, 2-hydroxy-, potassium salt (1:1)
CID 23689117
2-Hydroxyethane-1-sulfonyl chloride
CID 13138998
Ethanesulfonic acid, 2-hydroxy-, ammonium salt (1:1)
CID 93602
Sodium 3-hydroxy-3-sulfopropane-1-sulfonate
CID 23692434
Sodium 2-methyl isethionate
CID 23707765
Ethanesulfonic acid, 2-hydroxy-, methyl ester
CID 149898
Ethanesulfonic acid, 2-hydroxy-, ethyl ester
CID 148830

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxyethanesulfonate?
The IUPAC name of sodium 2-hydroxyethanesulfonate (CID 517063) is sodium 2-hydroxyethanesulfonate.
What is the SMILES notation for sodium 2-hydroxyethanesulfonate?
The canonical SMILES for sodium 2-hydroxyethanesulfonate is O=S(=O)([O-])CCO.[Na+].
What is the InChIKey of sodium 2-hydroxyethanesulfonate?
The InChIKey is LADXKQRVAFSPTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 2-hydroxyethanesulfonate?
sodium 2-hydroxyethanesulfonate has a molecular weight of 148.11 g/mol, XLogP of -4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxyethanesulfonate is sourced from PubChem (CID 517063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).