diethyl 2-methylsulfonyloxybutanedioate

C9H16O7S — CID 12688619

IUPACdiethyl 2-methylsulfonyloxybutanedioate
SMILESCCOC(=O)CC(OS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C9H16O7S/c1-4-14-8(10)6-7(9(11)15-5-2)16-17(3,12)13/h7H,4-6H2,1-3H3
InChIKeyGJKSLFADIZYWKK-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.15
Rot. Bonds7

About diethyl 2-methylsulfonyloxybutanedioate

diethyl 2-methylsulfonyloxybutanedioate (PubChem CID 12688619) has the molecular formula C9H16O7S and a molecular weight of 268.29 g/mol. Its IUPAC name is diethyl 2-methylsulfonyloxybutanedioate.

Molecular Properties

Compound Namediethyl 2-methylsulfonyloxybutanedioate
PubChem CID12688619
Molecular FormulaC9H16O7S
Molecular Weight268.29 g/mol
Exact Mass268.06
IUPAC Namediethyl 2-methylsulfonyloxybutanedioate
SMILESCCOC(=O)CC(OS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C9H16O7S/c1-4-14-8(10)6-7(9(11)15-5-2)16-17(3,12)13/h7H,4-6H2,1-3H3
InChIKeyGJKSLFADIZYWKK-UHFFFAOYSA-N
XLogP-0.15
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.15
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 diethyl 2-methylsulfonyloxybutanedioate?
The IUPAC name of diethyl 2-methylsulfonyloxybutanedioate (CID 12688619) is diethyl 2-methylsulfonyloxybutanedioate.
What is the SMILES notation for diethyl 2-methylsulfonyloxybutanedioate?
The canonical SMILES for diethyl 2-methylsulfonyloxybutanedioate is CCOC(=O)CC(OS(C)(=O)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-methylsulfonyloxybutanedioate?
The InChIKey is GJKSLFADIZYWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O7S/c1-4-14-8(10)6-7(9(11)15-5-2)16-17(3,12)13/h7H,4-6H2,1-3H3.
What are the key properties of diethyl 2-methylsulfonyloxybutanedioate?
diethyl 2-methylsulfonyloxybutanedioate has a molecular weight of 268.29 g/mol, XLogP of -0.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylsulfonyloxybutanedioate is sourced from PubChem (CID 12688619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).