3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C25H30O4S — CID 90335581

IUPAC3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(S(=O)(=O)CC(C)C2CC(=O)C(c3c(C)cc(C)cc3C)=C(O)C2)cc1
InChIInChI=1S/C25H30O4S/c1-15-6-8-21(9-7-15)30(28,29)14-19(5)20-12-22(26)25(23(27)13-20)24-17(3)10-16(2)11-18(24)4/h6-11,19-20,26H,12-14H2,1-5H3
InChIKeyRRZMZUXDYUKUDJ-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.28
Rot. Bonds5

About 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 90335581) has the molecular formula C25H30O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID90335581
Molecular FormulaC25H30O4S
Molecular Weight426.58 g/mol
Exact Mass426.19
IUPAC Name3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(S(=O)(=O)CC(C)C2CC(=O)C(c3c(C)cc(C)cc3C)=C(O)C2)cc1
InChIInChI=1S/C25H30O4S/c1-15-6-8-21(9-7-15)30(28,29)14-19(5)20-12-22(26)25(23(27)13-20)24-17(3)10-16(2)11-18(24)4/h6-11,19-20,26H,12-14H2,1-5H3
InChIKeyRRZMZUXDYUKUDJ-UHFFFAOYSA-N
XLogP5.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one
CID 90335563
4-hydroxy-2-[2-methyl-1-(4-methylphenyl)sulfonylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 118461445
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one
CID 90335519
3-hydroxy-2-(2-methoxy-4,6-dimethylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 118443604
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
CID 71110028
3-hydroxy-5-(2-propylsulfanylpropyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 59400625
4-hydroxy-2-[1-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 90196312
2-[1-(4-chlorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[2-(4-methylphenyl)sulfonylethyl]-2,3-dihydropyran-6-one;5-(2,6-diethyl-4-methylphenyl)-4-hydroxy-2-[1-[(5-methyl-2-pyridinyl)sulfonyl]propan-2-yl]-2,3-dihydropyran-6-one;bis(4-hydroxy-2-[1-(4-methylphenyl)sulfanylpropan-2-yl]-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one);4-hydroxy-2-(1-phenylsulfanylpropan-2-yl)-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
CID 160991017
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
4-hydroxy-6-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-3-(2,4,6-trimethylphenyl)pyran-2-one
CID 118410540
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 90335581) is 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is Cc1ccc(S(=O)(=O)CC(C)C2CC(=O)C(c3c(C)cc(C)cc3C)=C(O)C2)cc1.
What is the InChIKey of 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is RRZMZUXDYUKUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4S/c1-15-6-8-21(9-7-15)30(28,29)14-19(5)20-12-22(26)25(23(27)13-20)24-17(3)10-16(2)11-18(24)4/h6-11,19-20,26H,12-14H2,1-5H3.
What are the key properties of 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 426.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 90335581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).