ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate

C16H22O6S — CID 14462742

IUPACethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
SMILESCCOC(=O)C(C1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O6S/c1-5-20-15(17)14(13-10-21-16(3,4)22-13)23(18,19)12-8-6-11(2)7-9-12/h6-9,13-14H,5,10H2,1-4H3
InChIKeyXKAJNOSQRDXSFN-UHFFFAOYSA-N
MW342.41 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate

ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate (PubChem CID 14462742) has the molecular formula C16H22O6S and a molecular weight of 342.41 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
PubChem CID14462742
Molecular FormulaC16H22O6S
Molecular Weight342.41 g/mol
Exact Mass342.11
IUPAC Nameethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate
SMILESCCOC(=O)C(C1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O6S/c1-5-20-15(17)14(13-10-21-16(3,4)22-13)23(18,19)12-8-6-11(2)7-9-12/h6-9,13-14H,5,10H2,1-4H3
InChIKeyXKAJNOSQRDXSFN-UHFFFAOYSA-N
XLogP1.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate 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 ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate (CID 14462742) is ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate is CCOC(=O)C(C1COC(C)(C)O1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate?
The InChIKey is XKAJNOSQRDXSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S/c1-5-20-15(17)14(13-10-21-16(3,4)22-13)23(18,19)12-8-6-11(2)7-9-12/h6-9,13-14H,5,10H2,1-4H3.
What are the key properties of ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate?
ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate has a molecular weight of 342.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 14462742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).