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

C17H17FO5S — CID 3820550

IUPAC1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one
SMILESCOc1ccc(C(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H17FO5S/c1-22-16-8-3-12(11-17(16)23-2)15(19)9-10-24(20,21)14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3
InChIKeyOOQFXQKLYZTIDG-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.89
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one (PubChem CID 3820550) has the molecular formula C17H17FO5S and a molecular weight of 352.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one
PubChem CID3820550
Molecular FormulaC17H17FO5S
Molecular Weight352.38 g/mol
Exact Mass352.08
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one
SMILESCOc1ccc(C(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H17FO5S/c1-22-16-8-3-12(11-17(16)23-2)15(19)9-10-24(20,21)14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3
InChIKeyOOQFXQKLYZTIDG-UHFFFAOYSA-N
XLogP2.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.89
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-fluorophenyl)sulfonylpropan-1-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one (CID 3820550) is 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one is COc1ccc(C(=O)CCS(=O)(=O)c2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one?
The InChIKey is OOQFXQKLYZTIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO5S/c1-22-16-8-3-12(11-17(16)23-2)15(19)9-10-24(20,21)14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one?
1-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)sulfonylpropan-1-one has a molecular weight of 352.38 g/mol, XLogP of 2.89, 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-fluorophenyl)sulfonylpropan-1-one is sourced from PubChem (CID 3820550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).