5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one

C14H18O5S — CID 12850318

IUPAC5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C2CC(=O)OC2O)cc1
InChIInChI=1S/C14H18O5S/c1-9-4-6-10(7-5-9)20(17,18)14(2,3)11-8-12(15)19-13(11)16/h4-7,11,13,16H,8H2,1-3H3
InChIKeyUQBQIXXNLWXKQU-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.43
Rot. Bonds3

About 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one

5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one (PubChem CID 12850318) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
PubChem CID12850318
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Name5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
SMILESCc1ccc(S(=O)(=O)C(C)(C)C2CC(=O)OC2O)cc1
InChIInChI=1S/C14H18O5S/c1-9-4-6-10(7-5-9)20(17,18)14(2,3)11-8-12(15)19-13(11)16/h4-7,11,13,16H,8H2,1-3H3
InChIKeyUQBQIXXNLWXKQU-UHFFFAOYSA-N
XLogP1.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The IUPAC name of 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one (CID 12850318) is 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one.
What is the SMILES notation for 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The canonical SMILES for 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one is Cc1ccc(S(=O)(=O)C(C)(C)C2CC(=O)OC2O)cc1.
What is the InChIKey of 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The InChIKey is UQBQIXXNLWXKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5S/c1-9-4-6-10(7-5-9)20(17,18)14(2,3)11-8-12(15)19-13(11)16/h4-7,11,13,16H,8H2,1-3H3.
What are the key properties of 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one has a molecular weight of 298.36 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one is sourced from PubChem (CID 12850318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).