dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate

C13H16O7S — CID 15506020

IUPACdimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCOC(=O)CC(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H16O7S/c1-9-4-6-10(7-5-9)21(16,17)20-11(13(15)19-3)8-12(14)18-2/h4-7,11H,8H2,1-3H3
InChIKeyUWYSDPCSKWDRBU-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.81
Rot. Bonds6

About dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate

dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate (PubChem CID 15506020) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate
PubChem CID15506020
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Namedimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCOC(=O)CC(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H16O7S/c1-9-4-6-10(7-5-9)21(16,17)20-11(13(15)19-3)8-12(14)18-2/h4-7,11H,8H2,1-3H3
InChIKeyUWYSDPCSKWDRBU-UHFFFAOYSA-N
XLogP0.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate?
The IUPAC name of dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate (CID 15506020) is dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate.
What is the SMILES notation for dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate?
The canonical SMILES for dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate is COC(=O)CC(OS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate?
The InChIKey is UWYSDPCSKWDRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-9-4-6-10(7-5-9)21(16,17)20-11(13(15)19-3)8-12(14)18-2/h4-7,11H,8H2,1-3H3.
What are the key properties of dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate?
dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate has a molecular weight of 316.33 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylphenyl)sulfonyloxybutanedioate is sourced from PubChem (CID 15506020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).