(2,2-dioxooxathiolan-4-yl) butanoate

C7H12O5S — CID 90002762

IUPAC(2,2-dioxooxathiolan-4-yl) butanoate
SMILESCCCC(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H12O5S/c1-2-3-7(8)12-6-4-11-13(9,10)5-6/h6H,2-5H2,1H3
InChIKeyNHXCJOHTBKVUMU-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.06
Rot. Bonds3

About (2,2-dioxooxathiolan-4-yl) butanoate

(2,2-dioxooxathiolan-4-yl) butanoate (PubChem CID 90002762) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) butanoate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) butanoate
PubChem CID90002762
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name(2,2-dioxooxathiolan-4-yl) butanoate
SMILESCCCC(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H12O5S/c1-2-3-7(8)12-6-4-11-13(9,10)5-6/h6H,2-5H2,1H3
InChIKeyNHXCJOHTBKVUMU-UHFFFAOYSA-N
XLogP0.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.06
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 (2,2-dioxooxathiolan-4-yl) butanoate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) butanoate (CID 90002762) is (2,2-dioxooxathiolan-4-yl) butanoate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) butanoate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) butanoate is CCCC(=O)OC1COS(=O)(=O)C1.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) butanoate?
The InChIKey is NHXCJOHTBKVUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-2-3-7(8)12-6-4-11-13(9,10)5-6/h6H,2-5H2,1H3.
What are the key properties of (2,2-dioxooxathiolan-4-yl) butanoate?
(2,2-dioxooxathiolan-4-yl) butanoate has a molecular weight of 208.23 g/mol, XLogP of 0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-4-yl) butanoate is sourced from PubChem (CID 90002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).