methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate

C15H20O6S — CID 70474906

IUPACmethyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate
SMILESCOC(=O)C(c1ccc(C2COC(C)(C)O2)cc1)S(C)(=O)=O
InChIInChI=1S/C15H20O6S/c1-15(2)20-9-12(21-15)10-5-7-11(8-6-10)13(14(16)19-3)22(4,17)18/h5-8,12-13H,9H2,1-4H3
InChIKeyWEGBUVBAWOOYKO-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.77
Rot. Bonds4

About methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate

methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate (PubChem CID 70474906) has the molecular formula C15H20O6S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate
PubChem CID70474906
Molecular FormulaC15H20O6S
Molecular Weight328.39 g/mol
Exact Mass328.10
IUPAC Namemethyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate
SMILESCOC(=O)C(c1ccc(C2COC(C)(C)O2)cc1)S(C)(=O)=O
InChIInChI=1S/C15H20O6S/c1-15(2)20-9-12(21-15)10-5-7-11(8-6-10)13(14(16)19-3)22(4,17)18/h5-8,12-13H,9H2,1-4H3
InChIKeyWEGBUVBAWOOYKO-UHFFFAOYSA-N
XLogP1.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate?
The IUPAC name of methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate (CID 70474906) is methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate.
What is the SMILES notation for methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate?
The canonical SMILES for methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate is COC(=O)C(c1ccc(C2COC(C)(C)O2)cc1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate?
The InChIKey is WEGBUVBAWOOYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6S/c1-15(2)20-9-12(21-15)10-5-7-11(8-6-10)13(14(16)19-3)22(4,17)18/h5-8,12-13H,9H2,1-4H3.
What are the key properties of methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate?
methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate has a molecular weight of 328.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]-2-methylsulfonylacetate is sourced from PubChem (CID 70474906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).