methyl 3-(4-methylphenyl)sulfonyloxybutanoate

C12H16O5S — CID 561524

IUPACmethyl 3-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)CC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O5S/c1-9-4-6-11(7-5-9)18(14,15)17-10(2)8-12(13)16-3/h4-7,10H,8H2,1-3H3
InChIKeyZPNXTLBKSJMKNG-UHFFFAOYSA-N
MW272.32 g/mol
LogP1.65
Rot. Bonds5

About methyl 3-(4-methylphenyl)sulfonyloxybutanoate

methyl 3-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 561524) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 3-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID561524
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Namemethyl 3-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)CC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H16O5S/c1-9-4-6-11(7-5-9)18(14,15)17-10(2)8-12(13)16-3/h4-7,10H,8H2,1-3H3
InChIKeyZPNXTLBKSJMKNG-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-methylphenyl)sulfonyloxybutanoate 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-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of methyl 3-(4-methylphenyl)sulfonyloxybutanoate (CID 561524) is methyl 3-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for methyl 3-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for methyl 3-(4-methylphenyl)sulfonyloxybutanoate is COC(=O)CC(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is ZPNXTLBKSJMKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-9-4-6-11(7-5-9)18(14,15)17-10(2)8-12(13)16-3/h4-7,10H,8H2,1-3H3.
What are the key properties of methyl 3-(4-methylphenyl)sulfonyloxybutanoate?
methyl 3-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 272.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 561524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).