[(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate

C17H16O4S — CID 46938764

IUPAC[(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H16O4S/c1-14-7-11-17(12-8-14)22(19,20)21-13-16(18)10-9-15-5-3-2-4-6-15/h2-12H,13H2,1H3/b10-9+
InChIKeyVUXNZKAVFVNYJB-MDZDMXLPSA-N
MW316.38 g/mol
LogP2.98
Rot. Bonds6

About [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate

[(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate (PubChem CID 46938764) has the molecular formula C17H16O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate
PubChem CID46938764
Molecular FormulaC17H16O4S
Molecular Weight316.38 g/mol
Exact Mass316.08
IUPAC Name[(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C17H16O4S/c1-14-7-11-17(12-8-14)22(19,20)21-13-16(18)10-9-15-5-3-2-4-6-15/h2-12H,13H2,1H3/b10-9+
InChIKeyVUXNZKAVFVNYJB-MDZDMXLPSA-N
XLogP2.98
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethylene glycol ditosylate
CID 228289
3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 230370
Tropolone Tosylate
CID 562886
ST50222230
CID 351386
2,4-Hexadiyne-1,6-diol, 1,6-bis(4-methylbenzenesulfonate)
CID 36155
But-2-yne-1,4-diyl bis(4-methylbenzenesulfonate)
CID 235783
1-[(4-Methylbenzenesulfonyl)oxy]propan-2-one
CID 12249297
1,3-Bis(tosyloxy)-2,2-dimethylpropane
CID 264253
2-methyl-4-oxo-4H-pyran-3-yl 4-methylbenzene-1-sulfonate
CID 3721036
Propane-1,2-diyl bis(4-methylbenzene-1-sulfonate)
CID 3285805
(3-Methoxy-2-oxopropyl) 4-methylbenzenesulfonate
CID 15889793
[4-(4-Methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
CID 10895577

Frequently Asked Questions

What is the IUPAC name of [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate (CID 46938764) is [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is VUXNZKAVFVNYJB-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H16O4S/c1-14-7-11-17(12-8-14)22(19,20)21-13-16(18)10-9-15-5-3-2-4-6-15/h2-12H,13H2,1H3/b10-9+.
What are the key properties of [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate?
[(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 316.38 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46938764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).