[(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate

C17H15ClO4S — CID 46938768

IUPAC[(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO4S/c1-13-2-10-17(11-3-13)23(20,21)22-12-16(19)9-6-14-4-7-15(18)8-5-14/h2-11H,12H2,1H3/b9-6+
InChIKeyBHMWOGYMYIZBFS-RMKNXTFCSA-N
MW350.82 g/mol
LogP3.64
Rot. Bonds6

About [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate

[(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate (PubChem CID 46938768) has the molecular formula C17H15ClO4S and a molecular weight of 350.82 g/mol. Its IUPAC name is [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate
PubChem CID46938768
Molecular FormulaC17H15ClO4S
Molecular Weight350.82 g/mol
Exact Mass350.04
IUPAC Name[(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO4S/c1-13-2-10-17(11-3-13)23(20,21)22-12-16(19)9-6-14-4-7-15(18)8-5-14/h2-11H,12H2,1H3/b9-6+
InChIKeyBHMWOGYMYIZBFS-RMKNXTFCSA-N
XLogP3.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate (CID 46938768) is [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is BHMWOGYMYIZBFS-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H15ClO4S/c1-13-2-10-17(11-3-13)23(20,21)22-12-16(19)9-6-14-4-7-15(18)8-5-14/h2-11H,12H2,1H3/b9-6+.
What are the key properties of [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate?
[(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 350.82 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-chlorophenyl)-2-oxobut-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46938768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).