sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate

C5H11NaO4S — CID 130127919

IUPACsodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
SMILESCC[C@@H](C)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O4S.Na/c1-3-4(2)5(6)10(7,8)9;/h4-6H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1/t4-,5?;/m1./s1
InChIKeyQPKOCQUSDFVJCJ-FVYOBFAJSA-M
MW190.20 g/mol
LogP-3.10
Rot. Bonds3

About sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate

sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate (PubChem CID 130127919) has the molecular formula C5H11NaO4S and a molecular weight of 190.20 g/mol. Its IUPAC name is sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate.

Molecular Properties

Compound Namesodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
PubChem CID130127919
Molecular FormulaC5H11NaO4S
Molecular Weight190.20 g/mol
Exact Mass190.03
IUPAC Namesodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate
SMILESCC[C@@H](C)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H12O4S.Na/c1-3-4(2)5(6)10(7,8)9;/h4-6H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1/t4-,5?;/m1./s1
InChIKeyQPKOCQUSDFVJCJ-FVYOBFAJSA-M
XLogP-3.10
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-3.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 1-hydroxypropane-1-sulfonate
CID 23690802
bis(tetramethylphosphanium);sulfate
CID 87132356
ethyl sulfate;tetramethylphosphanium
CID 161050866
(2S,3R)-3-methylpentan-2-ol
CID 6993006
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
5-methylheptane-3,4-diol
CID 21486220
sodium;1-aminoethanesulfonate;ethene
CID 162261200
sodium 2-hydroxy-3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 162453586
sodium 2-hydroxy-3-methoxybutane-2-sulfonate
CID 103574242
bis(2-hydroxypropyl)azanium;methyl sulfate
CID 141218286
4-hydroxyheptane-3-sulfonate
CID 169293351

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate?
The IUPAC name of sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate (CID 130127919) is sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate.
What is the SMILES notation for sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate?
The canonical SMILES for sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate is CC[C@@H](C)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate?
The InChIKey is QPKOCQUSDFVJCJ-FVYOBFAJSA-M. The full InChI is InChI=1S/C5H12O4S.Na/c1-3-4(2)5(6)10(7,8)9;/h4-6H,3H2,1-2H3,(H,7,8,9);/q;+1/p-1/t4-,5?;/m1./s1.
What are the key properties of sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate?
sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate has a molecular weight of 190.20 g/mol, XLogP of -3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-1-hydroxy-2-methylbutane-1-sulfonate is sourced from PubChem (CID 130127919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).