1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene

C21H22O2S — CID 14022580

IUPAC1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene
SMILESCC1=C(C)CC(S(=O)(=O)c2ccc(C)cc2)=C(c2ccccc2)C1
InChIInChI=1S/C21H22O2S/c1-15-9-11-19(12-10-15)24(22,23)21-14-17(3)16(2)13-20(21)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
InChIKeyGQONKOMLPLVVLX-UHFFFAOYSA-N
MW338.47 g/mol
LogP5.31
Rot. Bonds3

About 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene

1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene (PubChem CID 14022580) has the molecular formula C21H22O2S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene
PubChem CID14022580
Molecular FormulaC21H22O2S
Molecular Weight338.47 g/mol
Exact Mass338.13
IUPAC Name1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene
SMILESCC1=C(C)CC(S(=O)(=O)c2ccc(C)cc2)=C(c2ccccc2)C1
InChIInChI=1S/C21H22O2S/c1-15-9-11-19(12-10-15)24(22,23)21-14-17(3)16(2)13-20(21)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3
InChIKeyGQONKOMLPLVVLX-UHFFFAOYSA-N
XLogP5.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
4-(4-methylphenyl)sulfonyl-9-phenyl-2,3-dihydro-1H-fluorene
CID 132509234
2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6-phenyl-3,4-dihydropyran
CID 132838054
2-(4-methylphenyl)sulfonyl-4-phenyl-1-[4-(4-phenylphenyl)phenyl]benzene
CID 102599504
2-(4-methylphenyl)sulfonyl-1,4-diphenylbenzene
CID 102599502
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene?
The IUPAC name of 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene (CID 14022580) is 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene.
What is the SMILES notation for 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene?
The canonical SMILES for 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene is CC1=C(C)CC(S(=O)(=O)c2ccc(C)cc2)=C(c2ccccc2)C1.
What is the InChIKey of 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene?
The InChIKey is GQONKOMLPLVVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2S/c1-15-9-11-19(12-10-15)24(22,23)21-14-17(3)16(2)13-20(21)18-7-5-4-6-8-18/h4-12H,13-14H2,1-3H3.
What are the key properties of 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene?
1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene has a molecular weight of 338.47 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-(4-methylphenyl)sulfonyl-5-phenylcyclohexa-1,4-diene is sourced from PubChem (CID 14022580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).