[(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate

C23H17FO4S — CID 134853955

IUPAC[(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate
SMILESO=C(OC(/C=C/c1ccccc1)=C(/F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17FO4S/c24-22(29(26,27)20-14-8-3-9-15-20)21(17-16-18-10-4-1-5-11-18)28-23(25)19-12-6-2-7-13-19/h1-17H/b17-16+,22-21-
InChIKeyMSNGKHFZQAAHHA-QSJLUVHRSA-N
MW408.45 g/mol
LogP5.17
Rot. Bonds6

About [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate

[(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate (PubChem CID 134853955) has the molecular formula C23H17FO4S and a molecular weight of 408.45 g/mol. Its IUPAC name is [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate.

Molecular Properties

Compound Name[(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate
PubChem CID134853955
Molecular FormulaC23H17FO4S
Molecular Weight408.45 g/mol
Exact Mass408.08
IUPAC Name[(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate
SMILESO=C(OC(/C=C/c1ccccc1)=C(/F)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H17FO4S/c24-22(29(26,27)20-14-8-3-9-15-20)21(17-16-18-10-4-1-5-11-18)28-23(25)19-12-6-2-7-13-19/h1-17H/b17-16+,22-21-
InChIKeyMSNGKHFZQAAHHA-QSJLUVHRSA-N
XLogP5.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate?
The IUPAC name of [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate (CID 134853955) is [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate.
What is the SMILES notation for [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate?
The canonical SMILES for [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate is O=C(OC(/C=C/c1ccccc1)=C(/F)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate?
The InChIKey is MSNGKHFZQAAHHA-QSJLUVHRSA-N. The full InChI is InChI=1S/C23H17FO4S/c24-22(29(26,27)20-14-8-3-9-15-20)21(17-16-18-10-4-1-5-11-18)28-23(25)19-12-6-2-7-13-19/h1-17H/b17-16+,22-21-.
What are the key properties of [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate?
[(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate has a molecular weight of 408.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-1-(benzenesulfonyl)-1-fluoro-4-phenylbuta-1,3-dien-2-yl] benzoate is sourced from PubChem (CID 134853955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).