sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate

C6H11NaO6S — CID 141265872

IUPACsodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate
SMILESCOC(=O)C(C)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O6S.Na/c1-4(6(8)12-2)3-5(7)13(9,10)11;/h4-5,7H,3H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyGXGHALDUOFICLA-UHFFFAOYSA-M
MW234.20 g/mol
LogP-3.95
Rot. Bonds4

About sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate

sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate (PubChem CID 141265872) has the molecular formula C6H11NaO6S and a molecular weight of 234.20 g/mol. Its IUPAC name is sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate
PubChem CID141265872
Molecular FormulaC6H11NaO6S
Molecular Weight234.20 g/mol
Exact Mass234.02
IUPAC Namesodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate
SMILESCOC(=O)C(C)CC(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O6S.Na/c1-4(6(8)12-2)3-5(7)13(9,10)11;/h4-5,7H,3H2,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyGXGHALDUOFICLA-UHFFFAOYSA-M
XLogP-3.95
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-3.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-hydroxy-2,4-dimethylheptanoate
CID 85176475
methyl (2S)-4-amino-2-methylpentanoate
CID 88911479
CID 58391087
CID 58391087
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
[(2R)-3-methoxy-2-methyl-3-oxopropyl]azanium
CID 51704146
methyl 4-amino-2-methyl-4-phosphanylbutanoate
CID 134574134
methyl 2,4,8-trimethylundecanoate
CID 560442
methyl (2R)-4-hydroxy-2-methylheptanoate
CID 174362500
dimethyl (2R,4S)-2-ethyl-4-methylpentanedioate
CID 101071261
methyl 2-methyl-4-(propan-2-ylamino)pentanoate
CID 104646065
methyl (2S)-3-fluorosulfonyl-2-methylpropanoate
CID 124709340
sodium 1-hydroxypropane-1-sulfonate
CID 23690802

Frequently Asked Questions

What is the IUPAC name of sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate (CID 141265872) is sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate is COC(=O)C(C)CC(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate?
The InChIKey is GXGHALDUOFICLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O6S.Na/c1-4(6(8)12-2)3-5(7)13(9,10)11;/h4-5,7H,3H2,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate?
sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate has a molecular weight of 234.20 g/mol, XLogP of -3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-4-methoxy-3-methyl-4-oxobutane-1-sulfonate is sourced from PubChem (CID 141265872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).