1-hydroxy-2-methyl-1-oxopropane-2-sulfinate

C4H7O4S- — CID 123234426

IUPAC1-hydroxy-2-methyl-1-oxopropane-2-sulfinate
SMILESCC(C)(C(=O)O)S(=O)[O-]
InChIInChI=1S/C4H8O4S/c1-4(2,3(5)6)9(7)8/h1-2H3,(H,5,6)(H,7,8)/p-1
InChIKeyCOBJQXIGPSARHJ-UHFFFAOYSA-M
MW151.16 g/mol
LogP-0.27
Rot. Bonds2

About 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate

1-hydroxy-2-methyl-1-oxopropane-2-sulfinate (PubChem CID 123234426) has the molecular formula C4H7O4S- and a molecular weight of 151.16 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate.

Molecular Properties

Compound Name1-hydroxy-2-methyl-1-oxopropane-2-sulfinate
PubChem CID123234426
Molecular FormulaC4H7O4S-
Molecular Weight151.16 g/mol
Exact Mass151.01
IUPAC Name1-hydroxy-2-methyl-1-oxopropane-2-sulfinate
SMILESCC(C)(C(=O)O)S(=O)[O-]
InChIInChI=1S/C4H8O4S/c1-4(2,3(5)6)9(7)8/h1-2H3,(H,5,6)(H,7,8)/p-1
InChIKeyCOBJQXIGPSARHJ-UHFFFAOYSA-M
XLogP-0.27
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate 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

2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
2-Methyl-3-sulfinopropanoic acid
CID 2828757
o-(Oxysulfinyl)isobutyric acid
CID 123234427
2-(Fluorosulfonyl)-2-methylpropanoic acid
CID 165452861
2-Methyl-2-sulfopropanoic acid
CID 285307
3-Hydroxy-2-methyl-3-oxopropane-1-sulfinate
CID 3805367
4-Hydroxy-4-oxobutane-2-sulfinate
CID 13227332
(2S)-3-chlorosulfonyl-2-methylpropanoic acid
CID 54372261
(2R)-3-chlorosulfonyl-2-methylpropanoic acid
CID 54372262
2-Methyl-3-sulfopropanoic acid
CID 57104169
1-Hydroxy-1-oxopropane-2-sulfinate
CID 57235078
1-Hydroxy-2-methyl-1-oxopropane-2-sulfonate;methanol;uranium
CID 58332397

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate?
The IUPAC name of 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate (CID 123234426) is 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate.
What is the SMILES notation for 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate?
The canonical SMILES for 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate is CC(C)(C(=O)O)S(=O)[O-].
What is the InChIKey of 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate?
The InChIKey is COBJQXIGPSARHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O4S/c1-4(2,3(5)6)9(7)8/h1-2H3,(H,5,6)(H,7,8)/p-1.
What are the key properties of 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate?
1-hydroxy-2-methyl-1-oxopropane-2-sulfinate has a molecular weight of 151.16 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-1-oxopropane-2-sulfinate is sourced from PubChem (CID 123234426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).