1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene

C14H16O2S — CID 13404328

IUPAC1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
SMILESCC1=CCC(S(=O)(=O)c2ccc(C)cc2)C=C1
InChIInChI=1S/C14H16O2S/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-9,14H,10H2,1-2H3
InChIKeyXKJACMANPYTJNL-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.04
Rot. Bonds2

About 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene

1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene (PubChem CID 13404328) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
PubChem CID13404328
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
SMILESCC1=CCC(S(=O)(=O)c2ccc(C)cc2)C=C1
InChIInChI=1S/C14H16O2S/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-9,14H,10H2,1-2H3
InChIKeyXKJACMANPYTJNL-UHFFFAOYSA-N
XLogP3.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-amino-2-cyanoethyl] 4-methylbenzenesulfonate;4-methylcyclohexa-2,4-diene-1-sulfonic acid
CID 121005454
cis-(1S,2R)-2-(4-methylphenyl)sulfonylcyclopropane-1-carbaldehyde
CID 89149050
(3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
CID 142036993
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
ethane;4-(4-ethenoxyphenyl)sulfonylcyclohexa-1,5-dien-1-ol
CID 144527060
acetaldehyde;2,5-dimethylcyclohexa-1,3-diene;methyl-(4-methylphenyl)-diphenyl-λ4-sulfane;toluene
CID 143445233
1-prop-2-enoxy-4-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)sulfonylbenzene
CID 123735400
(3R)-3-(4-methylphenyl)sulfonylpyrrolidine
CID 7016814
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene?
The IUPAC name of 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene (CID 13404328) is 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene?
The canonical SMILES for 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene is CC1=CCC(S(=O)(=O)c2ccc(C)cc2)C=C1.
What is the InChIKey of 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene?
The InChIKey is XKJACMANPYTJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-9,14H,10H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene?
1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene has a molecular weight of 248.35 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene is sourced from PubChem (CID 13404328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).