1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene

C17H18O2S — CID 13461773

IUPAC1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C/C=C\Cc2ccccc2)cc1
InChIInChI=1S/C17H18O2S/c1-15-10-12-17(13-11-15)20(18,19)14-6-5-9-16-7-3-2-4-8-16/h2-8,10-13H,9,14H2,1H3/b6-5-
InChIKeyALFHVXOGDVIACQ-WAYWQWQTSA-N
MW286.40 g/mol
LogP3.57
Rot. Bonds5

About 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene

1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene (PubChem CID 13461773) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene
PubChem CID13461773
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene
SMILESCc1ccc(S(=O)(=O)C/C=C\Cc2ccccc2)cc1
InChIInChI=1S/C17H18O2S/c1-15-10-12-17(13-11-15)20(18,19)14-6-5-9-16-7-3-2-4-8-16/h2-8,10-13H,9,14H2,1H3/b6-5-
InChIKeyALFHVXOGDVIACQ-WAYWQWQTSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene?
The IUPAC name of 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene (CID 13461773) is 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene.
What is the SMILES notation for 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene?
The canonical SMILES for 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene is Cc1ccc(S(=O)(=O)C/C=C\Cc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene?
The InChIKey is ALFHVXOGDVIACQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C17H18O2S/c1-15-10-12-17(13-11-15)20(18,19)14-6-5-9-16-7-3-2-4-8-16/h2-8,10-13H,9,14H2,1H3/b6-5-.
What are the key properties of 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene?
1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene has a molecular weight of 286.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(Z)-4-phenylbut-2-enyl]sulfonylbenzene is sourced from PubChem (CID 13461773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).