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

C15H20O5S — CID 12882413

IUPAC5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
SMILESCOC1OC(=O)CC1C(C)(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O5S/c1-10-5-7-11(8-6-10)21(17,18)15(2,3)12-9-13(16)20-14(12)19-4/h5-8,12,14H,9H2,1-4H3
InChIKeyMNDXPQCTAZBZHK-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.08
Rot. Bonds4

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

5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one (PubChem CID 12882413) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
PubChem CID12882413
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one
SMILESCOC1OC(=O)CC1C(C)(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O5S/c1-10-5-7-11(8-6-10)21(17,18)15(2,3)12-9-13(16)20-14(12)19-4/h5-8,12,14H,9H2,1-4H3
InChIKeyMNDXPQCTAZBZHK-UHFFFAOYSA-N
XLogP2.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The IUPAC name of 5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one (CID 12882413) is 5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one.
What is the SMILES notation for 5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The canonical SMILES for 5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one is COC1OC(=O)CC1C(C)(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
The InChIKey is MNDXPQCTAZBZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-10-5-7-11(8-6-10)21(17,18)15(2,3)12-9-13(16)20-14(12)19-4/h5-8,12,14H,9H2,1-4H3.
What are the key properties of 5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one?
5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one has a molecular weight of 312.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[2-(4-methylphenyl)sulfonylpropan-2-yl]oxolan-2-one is sourced from PubChem (CID 12882413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).