3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid

C6H12O5S — CID 117059672

IUPAC3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)C(C)(C)CS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-6(2,5(7)11-3)4-12(8,9)10/h4H2,1-3H3,(H,8,9,10)
InChIKeyGBHKKLDLEQZZHK-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.07
Rot. Bonds3

About 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid

3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid (PubChem CID 117059672) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
PubChem CID117059672
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid
SMILESCOC(=O)C(C)(C)CS(=O)(=O)O
InChIInChI=1S/C6H12O5S/c1-6(2,5(7)11-3)4-12(8,9)10/h4H2,1-3H3,(H,8,9,10)
InChIKeyGBHKKLDLEQZZHK-UHFFFAOYSA-N
XLogP0.07
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 ≤ 50.07
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

methyl 2,2-dimethyl-3-propan-2-ylsulfonylpropanoate
CID 79629782
methyl 2,2-dimethyl-3-propylsulfonylpropanoate
CID 79629974
methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate
CID 79629680
2-methoxy-2-methylpropane-1-sulfonic acid
CID 22636946
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
CID 79629481
methyl 2,2-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylpropanoate
CID 114235838
methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
CID 141343255
methyl 2,2,5-trimethylhex-4-enoate
CID 550269
2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid
CID 18324556
methyl 3-[(4-chlorophenyl)methylsulfonyl]-2,2-dimethylpropanoate
CID 114790044
CID 172770714
CID 172770714

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid?
The IUPAC name of 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid (CID 117059672) is 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid is COC(=O)C(C)(C)CS(=O)(=O)O.
What is the InChIKey of 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid?
The InChIKey is GBHKKLDLEQZZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-6(2,5(7)11-3)4-12(8,9)10/h4H2,1-3H3,(H,8,9,10).
What are the key properties of 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid?
3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid has a molecular weight of 196.22 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,2-dimethyl-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 117059672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).