1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene

C13H18O2S — CID 12556455

IUPAC1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
SMILESCCCC/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-3-4-5-6-11-16(14,15)13-9-7-12(2)8-10-13/h6-11H,3-5H2,1-2H3/b11-6+
InChIKeyJUTYDWBFPZQLQA-IZZDOVSWSA-N
MW238.35 g/mol
LogP3.47
Rot. Bonds5

About 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene

1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene (PubChem CID 12556455) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
PubChem CID12556455
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
SMILESCCCC/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-3-4-5-6-11-16(14,15)13-9-7-12(2)8-10-13/h6-11H,3-5H2,1-2H3/b11-6+
InChIKeyJUTYDWBFPZQLQA-IZZDOVSWSA-N
XLogP3.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene (CID 12556455) is 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene is CCCC/C=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene?
The InChIKey is JUTYDWBFPZQLQA-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-4-5-6-11-16(14,15)13-9-7-12(2)8-10-13/h6-11H,3-5H2,1-2H3/b11-6+.
What are the key properties of 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene?
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene has a molecular weight of 238.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 12556455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).