1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene

C18H17ClO2S — CID 73060329

IUPAC1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene
SMILESCC(=CC=Cc1ccc(Cl)cc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17ClO2S/c1-15(6-5-7-16-10-12-17(19)13-11-16)14-22(20,21)18-8-3-2-4-9-18/h2-13H,14H2,1H3
InChIKeyNDNJXVWIRCRDBS-UHFFFAOYSA-N
MW332.85 g/mol
LogP4.77
Rot. Bonds5

About 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene

1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene (PubChem CID 73060329) has the molecular formula C18H17ClO2S and a molecular weight of 332.85 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene
PubChem CID73060329
Molecular FormulaC18H17ClO2S
Molecular Weight332.85 g/mol
Exact Mass332.06
IUPAC Name1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene
SMILESCC(=CC=Cc1ccc(Cl)cc1)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17ClO2S/c1-15(6-5-7-16-10-12-17(19)13-11-16)14-22(20,21)18-8-3-2-4-9-18/h2-13H,14H2,1H3
InChIKeyNDNJXVWIRCRDBS-UHFFFAOYSA-N
XLogP4.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 54.77
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

1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-methoxybenzene
CID 73028468
[(E)-3-bromo-2-methylprop-2-enyl]sulfonylbenzene
CID 11637643
(5-chloro-4-methylpenta-1,3-dienyl)benzene
CID 79323612
[(E)-5-chloro-6-methoxy-2-methylhex-2-enyl]sulfonylbenzene
CID 13198641
(2Z,4E)-2-(4-chlorophenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 1186539
1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one
CID 141101641
1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one
CID 141101643
(2-bromo-3-methylbut-2-enyl)sulfonylbenzene
CID 100962312
[(2E,6E)-8-bromo-2,6-dimethylocta-2,6-dienyl]sulfonylbenzene
CID 171422851
N-[2-(benzenesulfonyl)ethyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 2765509
[(1E,3E)-4-methylocta-1,3-dienyl]benzene
CID 13273746
[5-(benzenesulfonyl)-3-methylpenta-1,3-dienyl]benzene
CID 73004123

Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene?
The IUPAC name of 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene (CID 73060329) is 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene?
The canonical SMILES for 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene is CC(=CC=Cc1ccc(Cl)cc1)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene?
The InChIKey is NDNJXVWIRCRDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO2S/c1-15(6-5-7-16-10-12-17(19)13-11-16)14-22(20,21)18-8-3-2-4-9-18/h2-13H,14H2,1H3.
What are the key properties of 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene?
1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene has a molecular weight of 332.85 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-4-methylpenta-1,3-dienyl]-4-chlorobenzene is sourced from PubChem (CID 73060329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).