1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one

C26H28O4S — CID 2884293

IUPAC1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28O4S/c1-18(2)20-7-9-22(10-8-20)26(31(28,29)24-15-5-19(3)6-16-24)17-25(27)21-11-13-23(30-4)14-12-21/h5-16,18,26H,17H2,1-4H3
InChIKeyZPAAPISRIUKXLR-UHFFFAOYSA-N
MW436.57 g/mol
LogP5.92
Rot. Bonds8

About 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one

1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 2884293) has the molecular formula C26H28O4S and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID2884293
Molecular FormulaC26H28O4S
Molecular Weight436.57 g/mol
Exact Mass436.17
IUPAC Name1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CC(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28O4S/c1-18(2)20-7-9-22(10-8-20)26(31(28,29)24-15-5-19(3)6-16-24)17-25(27)21-11-13-23(30-4)14-12-21/h5-16,18,26H,17H2,1-4H3
InChIKeyZPAAPISRIUKXLR-UHFFFAOYSA-N
XLogP5.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one (CID 2884293) is 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one is COc1ccc(C(=O)CC(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is ZPAAPISRIUKXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4S/c1-18(2)20-7-9-22(10-8-20)26(31(28,29)24-15-5-19(3)6-16-24)17-25(27)21-11-13-23(30-4)14-12-21/h5-16,18,26H,17H2,1-4H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one?
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 436.57 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 2884293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).