(4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

C18H20O5S — CID 16577278

IUPAC(4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O5S/c1-14-3-9-17(10-4-14)24(20,21)12-11-18(19)23-13-15-5-7-16(22-2)8-6-15/h3-10H,11-13H2,1-2H3
InChIKeyQCYCEVHDCDAZPU-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.91
Rot. Bonds7

About (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate

(4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 16577278) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID16577278
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name(4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
SMILESCOc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20O5S/c1-14-3-9-17(10-4-14)24(20,21)12-11-18(19)23-13-15-5-7-16(22-2)8-6-15/h3-10H,11-13H2,1-2H3
InChIKeyQCYCEVHDCDAZPU-UHFFFAOYSA-N
XLogP2.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate (CID 16577278) is (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is COc1ccc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is QCYCEVHDCDAZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-14-3-9-17(10-4-14)24(20,21)12-11-18(19)23-13-15-5-7-16(22-2)8-6-15/h3-10H,11-13H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate?
(4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 348.42 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 16577278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).