methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate

C13H18O5S — CID 22479327

IUPACmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)C(C)(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-10-5-7-11(8-6-10)19(15,16)18-9-13(2,3)12(14)17-4/h5-8H,9H2,1-4H3
InChIKeyQDTQEKSCNKGNCD-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.90
Rot. Bonds5

About methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate

methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 22479327) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID22479327
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Namemethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate
SMILESCOC(=O)C(C)(C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O5S/c1-10-5-7-11(8-6-10)19(15,16)18-9-13(2,3)12(14)17-4/h5-8H,9H2,1-4H3
InChIKeyQDTQEKSCNKGNCD-UHFFFAOYSA-N
XLogP1.90
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate (CID 22479327) is methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate is COC(=O)C(C)(C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is QDTQEKSCNKGNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-10-5-7-11(8-6-10)19(15,16)18-9-13(2,3)12(14)17-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate?
methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 286.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 22479327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).