(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate

C8H14O5S — CID 90002320

IUPAC(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCOS1(=O)=O
InChIInChI=1S/C8H14O5S/c1-8(2,3)7(9)13-6-4-5-12-14(6,10)11/h6H,4-5H2,1-3H3
InChIKeyPEMICTFRNWPDBQ-UHFFFAOYSA-N
MW222.26 g/mol
LogP0.65
Rot. Bonds1

About (2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate

(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate (PubChem CID 90002320) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate
PubChem CID90002320
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCOS1(=O)=O
InChIInChI=1S/C8H14O5S/c1-8(2,3)7(9)13-6-4-5-12-14(6,10)11/h6H,4-5H2,1-3H3
InChIKeyPEMICTFRNWPDBQ-UHFFFAOYSA-N
XLogP0.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.65
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-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate (CID 90002320) is (2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCOS1(=O)=O.
What is the InChIKey of (2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate?
The InChIKey is PEMICTFRNWPDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-8(2,3)7(9)13-6-4-5-12-14(6,10)11/h6H,4-5H2,1-3H3.
What are the key properties of (2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate?
(2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate has a molecular weight of 222.26 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 90002320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).