methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate

C13H16O5S — CID 66436518

IUPACmethyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16O5S/c1-12(13(2,18-12)11(14)17-3)9-5-7-10(8-6-9)19(4,15)16/h5-8H,1-4H3
InChIKeyRIHFLEPWPAOEJQ-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.27
Rot. Bonds3

About methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate

methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate (PubChem CID 66436518) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate
PubChem CID66436518
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Namemethyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H16O5S/c1-12(13(2,18-12)11(14)17-3)9-5-7-10(8-6-9)19(4,15)16/h5-8H,1-4H3
InChIKeyRIHFLEPWPAOEJQ-UHFFFAOYSA-N
XLogP1.27
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate 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 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate (CID 66436518) is methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate is COC(=O)C1(C)OC1(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate?
The InChIKey is RIHFLEPWPAOEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-12(13(2,18-12)11(14)17-3)9-5-7-10(8-6-9)19(4,15)16/h5-8H,1-4H3.
What are the key properties of methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate?
methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate has a molecular weight of 284.33 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dimethyl-3-(4-methylsulfonylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 66436518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).