[1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate

C18H18O6S — CID 23034209

IUPAC[1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate
SMILESCC(=O)OC(C(C)=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O6S/c1-12-4-10-17(11-5-12)25(21,22)24-16-8-6-15(7-9-16)18(13(2)19)23-14(3)20/h4-11,18H,1-3H3
InChIKeyWTBIXYCGQPVIJT-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.96
Rot. Bonds6

About [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate

[1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate (PubChem CID 23034209) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate.

Molecular Properties

Compound Name[1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate
PubChem CID23034209
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Name[1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate
SMILESCC(=O)OC(C(C)=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O6S/c1-12-4-10-17(11-5-12)25(21,22)24-16-8-6-15(7-9-16)18(13(2)19)23-14(3)20/h4-11,18H,1-3H3
InChIKeyWTBIXYCGQPVIJT-UHFFFAOYSA-N
XLogP2.96
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.96
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 [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate?
The IUPAC name of [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate (CID 23034209) is [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate.
What is the SMILES notation for [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate?
The canonical SMILES for [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate is CC(=O)OC(C(C)=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate?
The InChIKey is WTBIXYCGQPVIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-12-4-10-17(11-5-12)25(21,22)24-16-8-6-15(7-9-16)18(13(2)19)23-14(3)20/h4-11,18H,1-3H3.
What are the key properties of [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate?
[1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate has a molecular weight of 362.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxopropyl] acetate is sourced from PubChem (CID 23034209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).