sodium 2-hydroxy-4-methoxybutane-2-sulfonate

C5H11NaO5S — CID 103573923

IUPACsodium 2-hydroxy-4-methoxybutane-2-sulfonate
SMILESCOCCC(C)(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O5S.Na/c1-5(6,3-4-10-2)11(7,8)9;/h6H,3-4H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyWLPIBYKUTGNJSW-UHFFFAOYSA-M
MW206.19 g/mol
LogP-3.72
Rot. Bonds4

About sodium 2-hydroxy-4-methoxybutane-2-sulfonate

sodium 2-hydroxy-4-methoxybutane-2-sulfonate (PubChem CID 103573923) has the molecular formula C5H11NaO5S and a molecular weight of 206.19 g/mol. Its IUPAC name is sodium 2-hydroxy-4-methoxybutane-2-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-4-methoxybutane-2-sulfonate
PubChem CID103573923
Molecular FormulaC5H11NaO5S
Molecular Weight206.19 g/mol
Exact Mass206.02
IUPAC Namesodium 2-hydroxy-4-methoxybutane-2-sulfonate
SMILESCOCCC(C)(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O5S.Na/c1-5(6,3-4-10-2)11(7,8)9;/h6H,3-4H2,1-2H3,(H,7,8,9);/q;+1/p-1
InChIKeyWLPIBYKUTGNJSW-UHFFFAOYSA-M
XLogP-3.72
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

5-methoxy-3-methylpent-1-yn-3-ol
CID 13304240
1,5-dimethoxy-3-(2-methoxyethyl)pentan-3-ol
CID 54443930
1-methoxy-3-methyl-6-methylsulfonylhexan-3-ol
CID 65146333
disodium;1,2-dimethoxyethane;carbonate
CID 86669059
ethyl 3-hydroxy-5-methoxy-3-methylpentanoate
CID 62393447
diethyl(2-methoxyethyl)sulfanium;trifluoromethanesulfonate
CID 157442403
1,1-difluoro-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide
CID 103834963
N-(4-methoxy-2,2-dimethylbutyl)methanesulfonamide
CID 104624458
ethane;1-methoxy-3,3-dimethylbutane
CID 143141249
tert-butyl 3-hydroxy-5-methoxy-2,3-dimethylpentanoate
CID 66337989
sodium 2-hydroxypropan-2-yl sulfate
CID 131635008
1-methoxy-3,5-dimethylheptan-3-ol
CID 65146816

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-4-methoxybutane-2-sulfonate?
The IUPAC name of sodium 2-hydroxy-4-methoxybutane-2-sulfonate (CID 103573923) is sodium 2-hydroxy-4-methoxybutane-2-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-4-methoxybutane-2-sulfonate?
The canonical SMILES for sodium 2-hydroxy-4-methoxybutane-2-sulfonate is COCCC(C)(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxy-4-methoxybutane-2-sulfonate?
The InChIKey is WLPIBYKUTGNJSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O5S.Na/c1-5(6,3-4-10-2)11(7,8)9;/h6H,3-4H2,1-2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-4-methoxybutane-2-sulfonate?
sodium 2-hydroxy-4-methoxybutane-2-sulfonate has a molecular weight of 206.19 g/mol, XLogP of -3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-4-methoxybutane-2-sulfonate is sourced from PubChem (CID 103573923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).