3-hydroxy-2-methyl-3-oxopropane-1-sulfinate

C4H7O4S- — CID 3805367

IUPAC3-hydroxy-2-methyl-3-oxopropane-1-sulfinate
SMILESCC(CS(=O)[O-])C(=O)O
InChIInChI=1S/C4H8O4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8)/p-1
InChIKeyOHQGYUUBUWRDNX-UHFFFAOYSA-M
MW151.16 g/mol
LogP-0.41
Rot. Bonds3

About 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate

3-hydroxy-2-methyl-3-oxopropane-1-sulfinate (PubChem CID 3805367) has the molecular formula C4H7O4S- and a molecular weight of 151.16 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3-oxopropane-1-sulfinate
PubChem CID3805367
Molecular FormulaC4H7O4S-
Molecular Weight151.16 g/mol
Exact Mass151.01
IUPAC Name3-hydroxy-2-methyl-3-oxopropane-1-sulfinate
SMILESCC(CS(=O)[O-])C(=O)O
InChIInChI=1S/C4H8O4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8)/p-1
InChIKeyOHQGYUUBUWRDNX-UHFFFAOYSA-M
XLogP-0.41
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate?
The IUPAC name of 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate (CID 3805367) is 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate.
What is the SMILES notation for 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate?
The canonical SMILES for 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate is CC(CS(=O)[O-])C(=O)O.
What is the InChIKey of 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate?
The InChIKey is OHQGYUUBUWRDNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O4S/c1-3(4(5)6)2-9(7)8/h3H,2H2,1H3,(H,5,6)(H,7,8)/p-1.
What are the key properties of 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate?
3-hydroxy-2-methyl-3-oxopropane-1-sulfinate has a molecular weight of 151.16 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3-oxopropane-1-sulfinate is sourced from PubChem (CID 3805367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).