[(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate

C19H15F3O4S — CID 10644433

IUPAC[(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C\C=C\c2ccccc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O4S/c1-14-10-12-16(13-11-14)27(24,25)26-17(18(23)19(20,21)22)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3/b8-5+,17-9-
InChIKeyFEUHFZIMHMXHQD-WIXUPIFPSA-N
MW396.39 g/mol
LogP4.43
Rot. Bonds6

About [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate

[(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate (PubChem CID 10644433) has the molecular formula C19H15F3O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
PubChem CID10644433
Molecular FormulaC19H15F3O4S
Molecular Weight396.39 g/mol
Exact Mass396.06
IUPAC Name[(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C(=C\C=C\c2ccccc2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H15F3O4S/c1-14-10-12-16(13-11-14)27(24,25)26-17(18(23)19(20,21)22)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3/b8-5+,17-9-
InChIKeyFEUHFZIMHMXHQD-WIXUPIFPSA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

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[(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
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[(3Z,5E)-1,1-difluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
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Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate (CID 10644433) is [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C(=C\C=C\c2ccccc2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate?
The InChIKey is FEUHFZIMHMXHQD-WIXUPIFPSA-N. The full InChI is InChI=1S/C19H15F3O4S/c1-14-10-12-16(13-11-14)27(24,25)26-17(18(23)19(20,21)22)9-5-8-15-6-3-2-4-7-15/h2-13H,1H3/b8-5+,17-9-.
What are the key properties of [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate?
[(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate has a molecular weight of 396.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10644433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).