(4-methoxy-2-methyl-4-oxobutyl) sulfite

C6H11O5S- — CID 174272202

IUPAC(4-methoxy-2-methyl-4-oxobutyl) sulfite
SMILESCOC(=O)CC(C)COS(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-5(3-6(7)10-2)4-11-12(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyOBLIFYZOKGVEPC-UHFFFAOYSA-M
MW195.22 g/mol
LogP-0.00
Rot. Bonds5

About (4-methoxy-2-methyl-4-oxobutyl) sulfite

(4-methoxy-2-methyl-4-oxobutyl) sulfite (PubChem CID 174272202) has the molecular formula C6H11O5S- and a molecular weight of 195.22 g/mol. Its IUPAC name is (4-methoxy-2-methyl-4-oxobutyl) sulfite.

Molecular Properties

Compound Name(4-methoxy-2-methyl-4-oxobutyl) sulfite
PubChem CID174272202
Molecular FormulaC6H11O5S-
Molecular Weight195.22 g/mol
Exact Mass195.03
IUPAC Name(4-methoxy-2-methyl-4-oxobutyl) sulfite
SMILESCOC(=O)CC(C)COS(=O)[O-]
InChIInChI=1S/C6H12O5S/c1-5(3-6(7)10-2)4-11-12(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1
InChIKeyOBLIFYZOKGVEPC-UHFFFAOYSA-M
XLogP-0.00
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methoxy-2-methyl-4-oxobutyl) sulfite 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

methyl 3-methyl-5-oxohexanoate
CID 13198405
methyl 4-iodo-3-methylbutanoate
CID 59650925
methyl (3S)-5-chloro-3-methyl-5-oxopentanoate
CID 86665257
methyl 5-iodo-3-methylpentanoate
CID 19767765
methyl 4-but-3-en-2-yloxy-3-methylbutanoate
CID 89035754
methyl 3-methyl-6-oxohexanoate
CID 11194469
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
methyl 5-methoxy-3-methyl-5-sulfanylidenepentanoate
CID 53471938
methyl 3-methylnonadecanoate
CID 71374081
dimethyl 3-methylnonadecanedioate
CID 89439795
methyl 3,4-dimethylpentanoate
CID 554058
methyl 4-cyano-3-methylbutanoate
CID 83479099

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-methyl-4-oxobutyl) sulfite?
The IUPAC name of (4-methoxy-2-methyl-4-oxobutyl) sulfite (CID 174272202) is (4-methoxy-2-methyl-4-oxobutyl) sulfite.
What is the SMILES notation for (4-methoxy-2-methyl-4-oxobutyl) sulfite?
The canonical SMILES for (4-methoxy-2-methyl-4-oxobutyl) sulfite is COC(=O)CC(C)COS(=O)[O-].
What is the InChIKey of (4-methoxy-2-methyl-4-oxobutyl) sulfite?
The InChIKey is OBLIFYZOKGVEPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5S/c1-5(3-6(7)10-2)4-11-12(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1.
What are the key properties of (4-methoxy-2-methyl-4-oxobutyl) sulfite?
(4-methoxy-2-methyl-4-oxobutyl) sulfite has a molecular weight of 195.22 g/mol, XLogP of -0.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-methyl-4-oxobutyl) sulfite is sourced from PubChem (CID 174272202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).