1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene

C13H14O2S — CID 16754963

IUPAC1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C2=CCC=CC2)cc1
InChIInChI=1S/C13H14O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-3,6-10H,4-5H2,1H3
InChIKeyDOJJDMPMMVYUIN-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.00
Rot. Bonds2

About 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene

1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene (PubChem CID 16754963) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene
PubChem CID16754963
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C2=CCC=CC2)cc1
InChIInChI=1S/C13H14O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-3,6-10H,4-5H2,1H3
InChIKeyDOJJDMPMMVYUIN-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene 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

1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
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
(1Z)-1-(4-methylphenyl)sulfonylcyclododecene
CID 134942172
(5Z,8Z)-2-(4-methylphenyl)sulfonyl-1,3,4,7-tetrahydrocycloocta[c]pyrrole
CID 101426605
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
1-methyl-4-(3,3,5,5-tetramethylcyclohexen-1-yl)sulfonylbenzene
CID 11289355
3-(4-methylphenyl)sulfonylcyclohex-2-en-1-one
CID 135393625
1-(4-bromophenyl)sulfonyl-4-methylbenzene
CID 11426909

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene?
The IUPAC name of 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene (CID 16754963) is 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene.
What is the SMILES notation for 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene?
The canonical SMILES for 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C2=CCC=CC2)cc1.
What is the InChIKey of 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene?
The InChIKey is DOJJDMPMMVYUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-3,6-10H,4-5H2,1H3.
What are the key properties of 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene?
1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene has a molecular weight of 234.32 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,4-dien-1-ylsulfonyl-4-methylbenzene is sourced from PubChem (CID 16754963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).