1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene

C19H19ClO2S — CID 132603640

IUPAC1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene
SMILESC=CC/C(=C(\Cl)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19ClO2S/c1-4-5-18(19(20)16-10-6-14(2)7-11-16)23(21,22)17-12-8-15(3)9-13-17/h4,6-13H,1,5H2,2-3H3/b19-18+
InChIKeyAJZZKOYRAUZXIM-VHEBQXMUSA-N
MW346.88 g/mol
LogP5.26
Rot. Bonds5

About 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene

1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene (PubChem CID 132603640) has the molecular formula C19H19ClO2S and a molecular weight of 346.88 g/mol. Its IUPAC name is 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene
PubChem CID132603640
Molecular FormulaC19H19ClO2S
Molecular Weight346.88 g/mol
Exact Mass346.08
IUPAC Name1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene
SMILESC=CC/C(=C(\Cl)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19ClO2S/c1-4-5-18(19(20)16-10-6-14(2)7-11-16)23(21,22)17-12-8-15(3)9-13-17/h4,6-13H,1,5H2,2-3H3/b19-18+
InChIKeyAJZZKOYRAUZXIM-VHEBQXMUSA-N
XLogP5.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.88
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2Z)-1,3-diphenylhexa-2,5-dien-2-yl]sulfonyl-4-methylbenzene
CID 101475370
1-[(Z)-2-(4-bromophenyl)sulfonyl-1,2-dichloroethenyl]-4-methylbenzene
CID 138971276
(4-methylphenyl)sulfonylformyl chloride
CID 12530344
1-methyl-4-[(4Z)-nona-1,4-dien-4-yl]sulfonylbenzene
CID 102080230
1-[1-(4-chlorophenyl)ethenylsulfonyl]-4-methylbenzene
CID 138974047
1-(1-iodo-3-methylbut-2-en-2-yl)sulfonyl-4-methylbenzene
CID 121007645
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
1-(4-methylphenyl)sulfonylethenamine
CID 57364782
1-(1-bromoethenylsulfonyl)-4-methylbenzene
CID 13203013
1-(1-iodoethenylsulfonyl)-4-methylbenzene
CID 174930714
magnesium;1-(4-methylphenyl)but-3-enylideneazanide;chloride
CID 10082087

Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene?
The IUPAC name of 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene (CID 132603640) is 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene?
The canonical SMILES for 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene is C=CC/C(=C(\Cl)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene?
The InChIKey is AJZZKOYRAUZXIM-VHEBQXMUSA-N. The full InChI is InChI=1S/C19H19ClO2S/c1-4-5-18(19(20)16-10-6-14(2)7-11-16)23(21,22)17-12-8-15(3)9-13-17/h4,6-13H,1,5H2,2-3H3/b19-18+.
What are the key properties of 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene?
1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene has a molecular weight of 346.88 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-chloro-2-(4-methylphenyl)sulfonylpenta-1,4-dienyl]-4-methylbenzene is sourced from PubChem (CID 132603640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).