(2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate

C13H14O6S — CID 45354488

IUPAC(2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OC1CCOC1=O
InChIInChI=1S/C13H14O6S/c14-12(19-11-6-8-18-13(11)15)7-9-20(16,17)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyRDVJIFMWTKUQJL-UHFFFAOYSA-N
MW298.32 g/mol
LogP0.71
Rot. Bonds5

About (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate

(2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate (PubChem CID 45354488) has the molecular formula C13H14O6S and a molecular weight of 298.32 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate
PubChem CID45354488
Molecular FormulaC13H14O6S
Molecular Weight298.32 g/mol
Exact Mass298.05
IUPAC Name(2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OC1CCOC1=O
InChIInChI=1S/C13H14O6S/c14-12(19-11-6-8-18-13(11)15)7-9-20(16,17)10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyRDVJIFMWTKUQJL-UHFFFAOYSA-N
XLogP0.71
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate?
The IUPAC name of (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate (CID 45354488) is (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate?
The canonical SMILES for (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate is O=C(CCS(=O)(=O)c1ccccc1)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate?
The InChIKey is RDVJIFMWTKUQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6S/c14-12(19-11-6-8-18-13(11)15)7-9-20(16,17)10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate?
(2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate has a molecular weight of 298.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 45354488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).