methyl 3-methoxysulfonylpropanoate

C5H10O5S — CID 11019488

IUPACmethyl 3-methoxysulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)OC
InChIInChI=1S/C5H10O5S/c1-9-5(6)3-4-11(7,8)10-2/h3-4H2,1-2H3
InChIKeyKHKKNSNRSYCEKD-UHFFFAOYSA-N
MW182.20 g/mol
LogP-0.47
Rot. Bonds4

About methyl 3-methoxysulfonylpropanoate

methyl 3-methoxysulfonylpropanoate (PubChem CID 11019488) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is methyl 3-methoxysulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-methoxysulfonylpropanoate
PubChem CID11019488
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Namemethyl 3-methoxysulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)OC
InChIInChI=1S/C5H10O5S/c1-9-5(6)3-4-11(7,8)10-2/h3-4H2,1-2H3
InChIKeyKHKKNSNRSYCEKD-UHFFFAOYSA-N
XLogP-0.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 3-methoxysulfonylpropanoate 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-ethylsulfonylpropanoate
CID 19377555
methyl 3-sulfamoylpropanoate
CID 16787339
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 3-(trifluoromethylsulfonyl)propanoate
CID 122163754
methyl 3-propan-2-ylsulfonylpropanoate
CID 60874578
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193
methyl 3-(2-methoxypropylsulfamoyl)propanoate
CID 102697663
methyl 3-(5-oxohexylsulfonyl)propanoate
CID 64636719
5-methoxy-5-oxopentane-1-sulfonate
CID 161357442
methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
methyl 3-(3-methoxy-3-oxopropyl)sulfonyl-2-methylpropanoate
CID 43617848

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxysulfonylpropanoate?
The IUPAC name of methyl 3-methoxysulfonylpropanoate (CID 11019488) is methyl 3-methoxysulfonylpropanoate.
What is the SMILES notation for methyl 3-methoxysulfonylpropanoate?
The canonical SMILES for methyl 3-methoxysulfonylpropanoate is COC(=O)CCS(=O)(=O)OC.
What is the InChIKey of methyl 3-methoxysulfonylpropanoate?
The InChIKey is KHKKNSNRSYCEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-9-5(6)3-4-11(7,8)10-2/h3-4H2,1-2H3.
What are the key properties of methyl 3-methoxysulfonylpropanoate?
methyl 3-methoxysulfonylpropanoate has a molecular weight of 182.20 g/mol, XLogP of -0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxysulfonylpropanoate is sourced from PubChem (CID 11019488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).