[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate

C19H20O6S — CID 24982821

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20O6S/c1-14-3-9-17(10-4-14)26(22,23)12-11-18(20)25-16-7-5-15(6-8-16)13-19(21)24-2/h3-10H,11-13H2,1-2H3
InChIKeyGZYAZYRBIGLIFE-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.48
Rot. Bonds7

About [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate

[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 24982821) has the molecular formula C19H20O6S and a molecular weight of 376.43 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID24982821
Molecular FormulaC19H20O6S
Molecular Weight376.43 g/mol
Exact Mass376.10
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H20O6S/c1-14-3-9-17(10-4-14)26(22,23)12-11-18(20)25-16-7-5-15(6-8-16)13-19(21)24-2/h3-10H,11-13H2,1-2H3
InChIKeyGZYAZYRBIGLIFE-UHFFFAOYSA-N
XLogP2.48
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 24982821) is [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate is COC(=O)Cc1ccc(OC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is GZYAZYRBIGLIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6S/c1-14-3-9-17(10-4-14)26(22,23)12-11-18(20)25-16-7-5-15(6-8-16)13-19(21)24-2/h3-10H,11-13H2,1-2H3.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate?
[4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 376.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 24982821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).