1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid

C6H12O5S — CID 59392203

IUPAC1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid
SMILESCCOC(=O)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-4-11-5(7)6(2,3)12(8,9)10/h4H2,1-3H3,(H,8,9,10)
InChIKeyYBXPKCGBFAJZLE-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.22
Rot. Bonds3

About 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid

1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid (PubChem CID 59392203) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid
PubChem CID59392203
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid
SMILESCCOC(=O)C(C)(C)S(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-4-11-5(7)6(2,3)12(8,9)10/h4H2,1-3H3,(H,8,9,10)
InChIKeyYBXPKCGBFAJZLE-UHFFFAOYSA-N
XLogP0.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.22
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

Ethyl 2-methyl-2-sulfamoylpropanoate
CID 165836814
1-Methoxy-1-oxo-2-propanesulfonic acid
CID 425518
1-Ethoxy-1-oxo-2-propanesulfonic acid
CID 425520
3-Methoxy-3-oxopropane-1-sulfonic acid
CID 54514420
Methyl 2-(chlorosulfonyl)-2-methylpropanoate
CID 12225107
3-(2,2-Dimethylpropanoyloxy)propane-1-sulfonic acid
CID 118517375
2-(2,2-Dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid
CID 57817347
1,1-Difluoro-2-(2-methylpropanoyloxy)ethanesulfonic acid
CID 57968472
2-(2,2-Dimethylpropanoyloxy)-1,1-difluoroethanesulfinic acid
CID 58112903
3-Acetyloxy-1,1-difluoro-2,2-dimethylpropane-1-sulfonic acid
CID 58568362
Sodium 1,1-difluoro-2-(pivaloyloxy)ethanesulfonic acid
CID 86650903
3-Ethoxy-1,1-difluoro-3-oxopropane-1-sulfonic acid
CID 87583418

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid?
The IUPAC name of 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid (CID 59392203) is 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid is CCOC(=O)C(C)(C)S(=O)(=O)O.
What is the InChIKey of 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid?
The InChIKey is YBXPKCGBFAJZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-4-11-5(7)6(2,3)12(8,9)10/h4H2,1-3H3,(H,8,9,10).
What are the key properties of 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid?
1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid has a molecular weight of 196.22 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-methyl-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 59392203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).