(2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate

C7H12O6S — CID 90002553

IUPAC(2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate
SMILESCC(C)OC(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H12O6S/c1-5(2)12-7(8)13-6-3-11-14(9,10)4-6/h5-6H,3-4H2,1-2H3
InChIKeyZOSABLQPAFFYLL-UHFFFAOYSA-N
MW224.23 g/mol
LogP0.28
Rot. Bonds2

About (2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate

(2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate (PubChem CID 90002553) has the molecular formula C7H12O6S and a molecular weight of 224.23 g/mol. Its IUPAC name is (2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate.

Molecular Properties

Compound Name(2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate
PubChem CID90002553
Molecular FormulaC7H12O6S
Molecular Weight224.23 g/mol
Exact Mass224.04
IUPAC Name(2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate
SMILESCC(C)OC(=O)OC1COS(=O)(=O)C1
InChIInChI=1S/C7H12O6S/c1-5(2)12-7(8)13-6-3-11-14(9,10)4-6/h5-6H,3-4H2,1-2H3
InChIKeyZOSABLQPAFFYLL-UHFFFAOYSA-N
XLogP0.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) propan-2-yl carbonate?
The IUPAC name of (2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate (CID 90002553) is (2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate.
What is the SMILES notation for (2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate?
The canonical SMILES for (2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate is CC(C)OC(=O)OC1COS(=O)(=O)C1.
What is the InChIKey of (2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate?
The InChIKey is ZOSABLQPAFFYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6S/c1-5(2)12-7(8)13-6-3-11-14(9,10)4-6/h5-6H,3-4H2,1-2H3.
What are the key properties of (2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate?
(2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate has a molecular weight of 224.23 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dioxooxathiolan-4-yl) propan-2-yl carbonate is sourced from PubChem (CID 90002553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).