sodium 2-hydroxy-3-methoxybutane-2-sulfonate

C5H11NaO5S — CID 103574242

IUPACsodium 2-hydroxy-3-methoxybutane-2-sulfonate
SMILESCOC(C)C(C)(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O5S.Na/c1-4(10-3)5(2,6)11(7,8)9;/h4,6H,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKeyURLKSKAZVXSEMN-UHFFFAOYSA-M
MW206.19 g/mol
LogP-3.72
Rot. Bonds3

About sodium 2-hydroxy-3-methoxybutane-2-sulfonate

sodium 2-hydroxy-3-methoxybutane-2-sulfonate (PubChem CID 103574242) has the molecular formula C5H11NaO5S and a molecular weight of 206.19 g/mol. Its IUPAC name is sodium 2-hydroxy-3-methoxybutane-2-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-methoxybutane-2-sulfonate
PubChem CID103574242
Molecular FormulaC5H11NaO5S
Molecular Weight206.19 g/mol
Exact Mass206.02
IUPAC Namesodium 2-hydroxy-3-methoxybutane-2-sulfonate
SMILESCOC(C)C(C)(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O5S.Na/c1-4(10-3)5(2,6)11(7,8)9;/h4,6H,1-3H3,(H,7,8,9);/q;+1/p-1
InChIKeyURLKSKAZVXSEMN-UHFFFAOYSA-M
XLogP-3.72
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-3.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-hydroxy-3-methylpentane-2-sulfonate
CID 103574447
(3-methoxy-2-methylbutan-2-yl)silane
CID 173235836
(2S)-2-hydroxy-3-methylbutan-2-olate
CID 59952741
sodium 2-hydroxy-4-methoxybutane-2-sulfonate
CID 103573923
bis(tetramethylphosphanium);sulfate
CID 87132356
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
CID 130127919
sodium 2-hydroxypropan-2-yl sulfate
CID 131635008
trihydroxymethanesulfonate
CID 58933212
3-hydroxy-4-methoxy-3-methylpentanal
CID 114795398
sulfonato sulfate;bis(tetramethylphosphanium)
CID 174869555
sodium 1,1-dibromoethanesulfonate
CID 23713258
1-(1-methoxyethyl)-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 122553766

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-methoxybutane-2-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-methoxybutane-2-sulfonate (CID 103574242) is sodium 2-hydroxy-3-methoxybutane-2-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-methoxybutane-2-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-methoxybutane-2-sulfonate is COC(C)C(C)(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxy-3-methoxybutane-2-sulfonate?
The InChIKey is URLKSKAZVXSEMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O5S.Na/c1-4(10-3)5(2,6)11(7,8)9;/h4,6H,1-3H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-methoxybutane-2-sulfonate?
sodium 2-hydroxy-3-methoxybutane-2-sulfonate has a molecular weight of 206.19 g/mol, XLogP of -3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-methoxybutane-2-sulfonate is sourced from PubChem (CID 103574242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).