1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene

C15H20O3S — CID 13146840

IUPAC1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene
SMILESC/C=C/CO/C(=C/C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O3S/c1-4-6-11-18-14(5-2)12-19(16,17)15-9-7-13(3)8-10-15/h4-10H,11-12H2,1-3H3/b6-4+,14-5+
InChIKeyAXQQVIUTCXOSRJ-ADFKOCOGSA-N
MW280.39 g/mol
LogP3.27
Rot. Bonds6

About 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene

1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene (PubChem CID 13146840) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene
PubChem CID13146840
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene
SMILESC/C=C/CO/C(=C/C)CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O3S/c1-4-6-11-18-14(5-2)12-19(16,17)15-9-7-13(3)8-10-15/h4-10H,11-12H2,1-3H3/b6-4+,14-5+
InChIKeyAXQQVIUTCXOSRJ-ADFKOCOGSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene (CID 13146840) is 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene is C/C=C/CO/C(=C/C)CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene?
The InChIKey is AXQQVIUTCXOSRJ-ADFKOCOGSA-N. The full InChI is InChI=1S/C15H20O3S/c1-4-6-11-18-14(5-2)12-19(16,17)15-9-7-13(3)8-10-15/h4-10H,11-12H2,1-3H3/b6-4+,14-5+.
What are the key properties of 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene?
1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene has a molecular weight of 280.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 13146840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).