1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene

C21H20O4S2 — CID 143365766

IUPAC1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene
SMILESCS(=O)(=O)C1=CC=C=CC=C1.Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C13H12O2S.C8H8O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12;1-11(9,10)8-6-4-2-3-5-7-8/h2-10H,1H3;2,4-7H,1H3
InChIKeyGPGXGGFFSQQMSO-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.02
Rot. Bonds3

About 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene

1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene (PubChem CID 143365766) has the molecular formula C21H20O4S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene
PubChem CID143365766
Molecular FormulaC21H20O4S2
Molecular Weight400.52 g/mol
Exact Mass400.08
IUPAC Name1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene
SMILESCS(=O)(=O)C1=CC=C=CC=C1.Cc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C13H12O2S.C8H8O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12;1-11(9,10)8-6-4-2-3-5-7-8/h2-10H,1H3;2,4-7H,1H3
InChIKeyGPGXGGFFSQQMSO-UHFFFAOYSA-N
XLogP4.02
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
ethane;5-methylcyclohepta-1,2,4,6-tetraene;toluene
CID 142426250
1,2,4,5-tetramethyl-3,6-bis-(4-methylphenyl)sulfonylbenzene
CID 10972270
[3-(4-methylphenyl)sulfonylphenyl]-phenyldiazene
CID 162399692
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene?
The IUPAC name of 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene (CID 143365766) is 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene is CS(=O)(=O)C1=CC=C=CC=C1.Cc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene?
The InChIKey is GPGXGGFFSQQMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S.C8H8O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12;1-11(9,10)8-6-4-2-3-5-7-8/h2-10H,1H3;2,4-7H,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene?
1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene has a molecular weight of 400.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-methylbenzene;5-methylsulfonylcyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 143365766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).