2-hydroxy-3,3-dimethylbutane-1-sulfonic acid

C6H14O4S — CID 100975592

IUPAC2-hydroxy-3,3-dimethylbutane-1-sulfonic acid
SMILESCC(C)(C)C(O)CS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-6(2,3)5(7)4-11(8,9)10/h5,7H,4H2,1-3H3,(H,8,9,10)
InChIKeyBJMYRWOWGQGPRE-UHFFFAOYSA-N
MW182.24 g/mol
LogP0.28
Rot. Bonds2

About 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid

2-hydroxy-3,3-dimethylbutane-1-sulfonic acid (PubChem CID 100975592) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3,3-dimethylbutane-1-sulfonic acid
PubChem CID100975592
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name2-hydroxy-3,3-dimethylbutane-1-sulfonic acid
SMILESCC(C)(C)C(O)CS(=O)(=O)O
InChIInChI=1S/C6H14O4S/c1-6(2,3)5(7)4-11(8,9)10/h5,7H,4H2,1-3H3,(H,8,9,10)
InChIKeyBJMYRWOWGQGPRE-UHFFFAOYSA-N
XLogP0.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid 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

3-Hydroxypentane-1-sulfonic acid
CID 57270510
4-Hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid
CID 296494
2-Hydroxy-3,3-dimethylbutane-1-sulfonyl fluoride
CID 115016686
CID 170844406
CID 170844406
1-Hydroxy-2,2-dimethylpropane-1-sulfonic acid
CID 3016429
3-Hydroxybutane-2-sulfonate
CID 3028382
3-Hydroxybutane-2-sulfonic acid
CID 3028383
2-Hydroxybutane-1-sulfonate
CID 18711578
2-Hydroxybutane-1-sulfonic acid
CID 18711579
3-Hydroxybutane-1-sulfonic acid
CID 18980724
2-Hydroxy-4,4-dimethylpentane-1-sulfonate
CID 20749602
4-Hydroxy-3-methylpentane-2-sulfonic acid
CID 21449209

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid (CID 100975592) is 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid is CC(C)(C)C(O)CS(=O)(=O)O.
What is the InChIKey of 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid?
The InChIKey is BJMYRWOWGQGPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-6(2,3)5(7)4-11(8,9)10/h5,7H,4H2,1-3H3,(H,8,9,10).
What are the key properties of 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid?
2-hydroxy-3,3-dimethylbutane-1-sulfonic acid has a molecular weight of 182.24 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,3-dimethylbutane-1-sulfonic acid is sourced from PubChem (CID 100975592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).