methyl 3-(benzenesulfonyl)propanoate

C10H12O4S — CID 4193353

IUPACmethyl 3-(benzenesulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyWWSDWMABULBZIZ-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.02
Rot. Bonds4

About methyl 3-(benzenesulfonyl)propanoate

methyl 3-(benzenesulfonyl)propanoate (PubChem CID 4193353) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)propanoate
PubChem CID4193353
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namemethyl 3-(benzenesulfonyl)propanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H12O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyWWSDWMABULBZIZ-UHFFFAOYSA-N
XLogP1.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(benzenesulfonyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)propanoate?
The IUPAC name of methyl 3-(benzenesulfonyl)propanoate (CID 4193353) is methyl 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)propanoate?
The canonical SMILES for methyl 3-(benzenesulfonyl)propanoate is COC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)propanoate?
The InChIKey is WWSDWMABULBZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-14-10(11)7-8-15(12,13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)propanoate?
methyl 3-(benzenesulfonyl)propanoate has a molecular weight of 228.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 4193353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).