1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one

C23H22O5S — CID 2888409

IUPAC1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc(O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O5S/c1-16-3-13-21(14-4-16)29(26,27)23(18-7-11-20(28-2)12-8-18)15-22(25)17-5-9-19(24)10-6-17/h3-14,23-24H,15H2,1-2H3
InChIKeyXHNXCPRRKFYKMM-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.50
Rot. Bonds7

About 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one

1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 2888409) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID2888409
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccc(O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22O5S/c1-16-3-13-21(14-4-16)29(26,27)23(18-7-11-20(28-2)12-8-18)15-22(25)17-5-9-19(24)10-6-17/h3-14,23-24H,15H2,1-2H3
InChIKeyXHNXCPRRKFYKMM-UHFFFAOYSA-N
XLogP4.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one (CID 2888409) is 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one is COc1ccc(C(CC(=O)c2ccc(O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is XHNXCPRRKFYKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-16-3-13-21(14-4-16)29(26,27)23(18-7-11-20(28-2)12-8-18)15-22(25)17-5-9-19(24)10-6-17/h3-14,23-24H,15H2,1-2H3.
What are the key properties of 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one?
1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 410.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 2888409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).