ethyl 2,4-bis(methylsulfonyloxy)butanoate

C8H16O8S2 — CID 23303241

IUPACethyl 2,4-bis(methylsulfonyloxy)butanoate
SMILESCCOC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C8H16O8S2/c1-4-14-8(9)7(16-18(3,12)13)5-6-15-17(2,10)11/h7H,4-6H2,1-3H3
InChIKeyQWQLTYGXHVNVCL-UHFFFAOYSA-N
MW304.34 g/mol
LogP-0.74
Rot. Bonds8

About ethyl 2,4-bis(methylsulfonyloxy)butanoate

ethyl 2,4-bis(methylsulfonyloxy)butanoate (PubChem CID 23303241) has the molecular formula C8H16O8S2 and a molecular weight of 304.34 g/mol. Its IUPAC name is ethyl 2,4-bis(methylsulfonyloxy)butanoate.

Molecular Properties

Compound Nameethyl 2,4-bis(methylsulfonyloxy)butanoate
PubChem CID23303241
Molecular FormulaC8H16O8S2
Molecular Weight304.34 g/mol
Exact Mass304.03
IUPAC Nameethyl 2,4-bis(methylsulfonyloxy)butanoate
SMILESCCOC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O
InChIInChI=1S/C8H16O8S2/c1-4-14-8(9)7(16-18(3,12)13)5-6-15-17(2,10)11/h7H,4-6H2,1-3H3
InChIKeyQWQLTYGXHVNVCL-UHFFFAOYSA-N
XLogP-0.74
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 2,4-bis(methylsulfonyloxy)butanoate?
The IUPAC name of ethyl 2,4-bis(methylsulfonyloxy)butanoate (CID 23303241) is ethyl 2,4-bis(methylsulfonyloxy)butanoate.
What is the SMILES notation for ethyl 2,4-bis(methylsulfonyloxy)butanoate?
The canonical SMILES for ethyl 2,4-bis(methylsulfonyloxy)butanoate is CCOC(=O)C(CCOS(C)(=O)=O)OS(C)(=O)=O.
What is the InChIKey of ethyl 2,4-bis(methylsulfonyloxy)butanoate?
The InChIKey is QWQLTYGXHVNVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O8S2/c1-4-14-8(9)7(16-18(3,12)13)5-6-15-17(2,10)11/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2,4-bis(methylsulfonyloxy)butanoate?
ethyl 2,4-bis(methylsulfonyloxy)butanoate has a molecular weight of 304.34 g/mol, XLogP of -0.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-bis(methylsulfonyloxy)butanoate is sourced from PubChem (CID 23303241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).