[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene

C18H18O2S — CID 73004123

IUPAC[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene
SMILESCC(C=Cc1ccccc1)=CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-16(12-13-17-8-4-2-5-9-17)14-15-21(19,20)18-10-6-3-7-11-18/h2-14H,15H2,1H3
InChIKeyMMDBXSJRLWVNIO-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.12
Rot. Bonds5

About [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene

[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene (PubChem CID 73004123) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene
PubChem CID73004123
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene
SMILESCC(C=Cc1ccccc1)=CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-16(12-13-17-8-4-2-5-9-17)14-15-21(19,20)18-10-6-3-7-11-18/h2-14H,15H2,1H3
InChIKeyMMDBXSJRLWVNIO-UHFFFAOYSA-N
XLogP4.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.12
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

(E)-4-(benzenesulfonyl)-2-methylbut-2-enoic acid
CID 10399384
N-[(E)-[(E)-4-(benzenesulfonyl)-2-methylbut-2-enylidene]amino]-N-methylmethanamine
CID 142727782
1-[3-(benzenesulfonyl)prop-1-enyl]-4-methoxybenzene
CID 74601306
(E)-4-(benzenesulfonyl)but-2-en-1-ol
CID 102081679
[(2E)-3,4-bis(benzenesulfonyl)-5-methylhexa-2,4-dienyl]sulfonylbenzene
CID 17373692
[(E)-4-(benzenesulfonyl)-2-methylbut-2-enyl] acetate
CID 13382269
(4E)-3-methyl-5-phenylpenta-2,4-dienoic acid
CID 774941
(Z)-4-(benzenesulfonyl)-2-phenylbut-2-en-1-ol
CID 132580999
[(E)-3-methyldodec-2-enyl]sulfonylbenzene
CID 10990909
(Z)-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazine
CID 92531835
(E)-[(Z)-4-phenylbut-3-en-2-ylidene]hydrazine
CID 92531836
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811

Frequently Asked Questions

What is the IUPAC name of [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene?
The IUPAC name of [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene (CID 73004123) is [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene.
What is the SMILES notation for [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene?
The canonical SMILES for [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene is CC(C=Cc1ccccc1)=CCS(=O)(=O)c1ccccc1.
What is the InChIKey of [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene?
The InChIKey is MMDBXSJRLWVNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-16(12-13-17-8-4-2-5-9-17)14-15-21(19,20)18-10-6-3-7-11-18/h2-14H,15H2,1H3.
What are the key properties of [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene?
[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene has a molecular weight of 298.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene is sourced from PubChem (CID 73004123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).