1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one

C18H20O5S — CID 4127777

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(C(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20O5S/c1-13-4-7-15(8-5-13)24(20,21)11-10-16(19)14-6-9-17(22-2)18(12-14)23-3/h4-9,12H,10-11H2,1-3H3
InChIKeyALKHTRVLZRZLAZ-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.06
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one

1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 4127777) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID4127777
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(C(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20O5S/c1-13-4-7-15(8-5-13)24(20,21)11-10-16(19)14-6-9-17(22-2)18(12-14)23-3/h4-9,12H,10-11H2,1-3H3
InChIKeyALKHTRVLZRZLAZ-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one (CID 4127777) is 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one is COc1ccc(C(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is ALKHTRVLZRZLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-13-4-7-15(8-5-13)24(20,21)11-10-16(19)14-6-9-17(22-2)18(12-14)23-3/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one?
1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 348.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 4127777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).