[(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene

C20H22O2S — CID 10042067

IUPAC[(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene
SMILESCC(C)=C/C=C(\CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O2S/c1-17(2)13-15-20(16-14-18-9-5-3-6-10-18)23(21,22)19-11-7-4-8-12-19/h3-13,15H,14,16H2,1-2H3/b20-15+
InChIKeyJABAMNCIFCHAII-HMMYKYKNSA-N
MW326.46 g/mol
LogP4.94
Rot. Bonds6

About [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene

[(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene (PubChem CID 10042067) has the molecular formula C20H22O2S and a molecular weight of 326.46 g/mol. Its IUPAC name is [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene.

Molecular Properties

Compound Name[(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene
PubChem CID10042067
Molecular FormulaC20H22O2S
Molecular Weight326.46 g/mol
Exact Mass326.13
IUPAC Name[(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene
SMILESCC(C)=C/C=C(\CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22O2S/c1-17(2)13-15-20(16-14-18-9-5-3-6-10-18)23(21,22)19-11-7-4-8-12-19/h3-13,15H,14,16H2,1-2H3/b20-15+
InChIKeyJABAMNCIFCHAII-HMMYKYKNSA-N
XLogP4.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbutan-2-one;prop-1-ene
CID 166128425
[(2Z,5E)-6,10-dimethylundeca-2,5,9-trien-3-yl]sulfonylbenzene
CID 58409827
but-2-en-2-ylsulfonylbenzene
CID 85377514
N-[4-(3-oxobutyl)phenyl]benzenesulfonamide
CID 67020204
phenol;4-phenylbutan-2-one
CID 160537429
(E)-4-methyl-6-phenylhex-3-enoic acid
CID 129195259
(E)-3-(benzenesulfonyl)pent-2-enedioic acid
CID 171983472
lanthanum;3-phenylpropanoic acid
CID 174887955
[6-(benzenesulfonyl)-3-methylhept-6-enyl]benzene
CID 101203981
ethane;3-phenylpropanoyl chloride
CID 90742356
5-phenylpentan-2-one
CID 16701
(2E)-5-methyl-7-phenylhepta-2,4-dienal
CID 158943727

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene?
The IUPAC name of [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene (CID 10042067) is [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene.
What is the SMILES notation for [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene?
The canonical SMILES for [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene is CC(C)=C/C=C(\CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene?
The InChIKey is JABAMNCIFCHAII-HMMYKYKNSA-N. The full InChI is InChI=1S/C20H22O2S/c1-17(2)13-15-20(16-14-18-9-5-3-6-10-18)23(21,22)19-11-7-4-8-12-19/h3-13,15H,14,16H2,1-2H3/b20-15+.
What are the key properties of [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene?
[(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene has a molecular weight of 326.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-(benzenesulfonyl)-6-methylhepta-3,5-dienyl]benzene is sourced from PubChem (CID 10042067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).