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

C13H14O2S — CID 142036993

IUPAC(3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
SMILESCC1=CC(S(=O)(=O)c2ccccc2)CC=C1
InChIInChI=1S/C13H14O2S/c1-11-6-5-9-13(10-11)16(14,15)12-7-3-2-4-8-12/h2-8,10,13H,9H2,1H3
InChIKeyKWLWZWZPPZYMTD-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.74
Rot. Bonds2

About (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene

(3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene (PubChem CID 142036993) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene.

Molecular Properties

Compound Name(3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
PubChem CID142036993
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name(3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
SMILESCC1=CC(S(=O)(=O)c2ccccc2)CC=C1
InChIInChI=1S/C13H14O2S/c1-11-6-5-9-13(10-11)16(14,15)12-7-3-2-4-8-12/h2-8,10,13H,9H2,1H3
InChIKeyKWLWZWZPPZYMTD-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfonylcyclohexa-1,3-diene
CID 89033395
1-methyl-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene
CID 13404328
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
trans-(1R,2R)-2-(benzenesulfonyl)cyclopropane-1-carbaldehyde
CID 99999364
9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 74340992
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
2,5-bis(benzenesulfonyl)-1,3a,4,6a-tetrahydropentalene
CID 22298015
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
(4-methylcyclohexyl)sulfonylbenzene
CID 10537916
(2-pentylcyclopropyl)sulfonylbenzene
CID 10467407

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene?
The IUPAC name of (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene (CID 142036993) is (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene.
What is the SMILES notation for (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene?
The canonical SMILES for (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene is CC1=CC(S(=O)(=O)c2ccccc2)CC=C1.
What is the InChIKey of (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene?
The InChIKey is KWLWZWZPPZYMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-11-6-5-9-13(10-11)16(14,15)12-7-3-2-4-8-12/h2-8,10,13H,9H2,1H3.
What are the key properties of (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene?
(3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene has a molecular weight of 234.32 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexa-2,4-dien-1-yl)sulfonylbenzene is sourced from PubChem (CID 142036993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).