sodium 2-hydroxy-3-methylpentane-2-sulfonate

C6H13NaO4S — CID 103574447

IUPACsodium 2-hydroxy-3-methylpentane-2-sulfonate
SMILESCCC(C)C(C)(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4S.Na/c1-4-5(2)6(3,7)11(8,9)10;/h5,7H,4H2,1-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyJZGYTDDIHOMXCP-UHFFFAOYSA-M
MW204.22 g/mol
LogP-2.71
Rot. Bonds3

About sodium 2-hydroxy-3-methylpentane-2-sulfonate

sodium 2-hydroxy-3-methylpentane-2-sulfonate (PubChem CID 103574447) has the molecular formula C6H13NaO4S and a molecular weight of 204.22 g/mol. Its IUPAC name is sodium 2-hydroxy-3-methylpentane-2-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-methylpentane-2-sulfonate
PubChem CID103574447
Molecular FormulaC6H13NaO4S
Molecular Weight204.22 g/mol
Exact Mass204.04
IUPAC Namesodium 2-hydroxy-3-methylpentane-2-sulfonate
SMILESCCC(C)C(C)(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H14O4S.Na/c1-4-5(2)6(3,7)11(8,9)10;/h5,7H,4H2,1-3H3,(H,8,9,10);/q;+1/p-1
InChIKeyJZGYTDDIHOMXCP-UHFFFAOYSA-M
XLogP-2.71
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-2.71
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

sodium 2-hydroxy-3-methoxybutane-2-sulfonate
CID 103574242
3,3,4,5-tetramethylheptan-4-ol
CID 22899418
sodium 2-methylbutane-2-sulfonate
CID 175907175
(3R,4R)-2,2,3,4-tetramethylhexan-3-ol
CID 170849873
2,3,4-trimethylhexane-2,3-diol
CID 12714107
bis(tetramethylphosphanium);sulfate
CID 87132356
magnesium 2-butan-2-yl-2-methylpropanedioate
CID 153424031
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
CID 130127919
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
sodium 1-hydroxypropane-1-sulfonate
CID 23690802
1-fluoro-2-(fluoromethyl)-3-methylpentan-2-ol
CID 89097736
potassium ethyl-oxido-oxo-sulfanylidene-λ6-sulfane
CID 23671444

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-methylpentane-2-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-methylpentane-2-sulfonate (CID 103574447) is sodium 2-hydroxy-3-methylpentane-2-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-methylpentane-2-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-methylpentane-2-sulfonate is CCC(C)C(C)(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxy-3-methylpentane-2-sulfonate?
The InChIKey is JZGYTDDIHOMXCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O4S.Na/c1-4-5(2)6(3,7)11(8,9)10;/h5,7H,4H2,1-3H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-methylpentane-2-sulfonate?
sodium 2-hydroxy-3-methylpentane-2-sulfonate has a molecular weight of 204.22 g/mol, XLogP of -2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-methylpentane-2-sulfonate is sourced from PubChem (CID 103574447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).