[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate

C11H9F3O3S — CID 125475043

IUPAC[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C=C\C=C\c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-9-5-4-8-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5-
InChIKeySBKCXIIQNFPZLV-HXGSSHHBSA-N
MW278.25 g/mol
LogP3.08
Rot. Bonds4

About [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate

[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate (PubChem CID 125475043) has the molecular formula C11H9F3O3S and a molecular weight of 278.25 g/mol. Its IUPAC name is [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate
PubChem CID125475043
Molecular FormulaC11H9F3O3S
Molecular Weight278.25 g/mol
Exact Mass278.02
IUPAC Name[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate
SMILESO=S(=O)(O/C=C\C=C\c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-9-5-4-8-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5-
InChIKeySBKCXIIQNFPZLV-HXGSSHHBSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenylbuta-1,3-dienylbenzene
CID 162273071
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene
CID 10988246
[(1Z,3E,5Z,7E)-8-phenylocta-1,3,5,7-tetraenyl]benzene
CID 124922219
[(1E,3Z)-4-phenoxybuta-1,3-dienyl]benzene
CID 13355038
stilbene;sulfuric acid
CID 67612140
CID 11087023
CID 11087023
(4E,6E)-1,1,1,2,2-pentafluoro-7-phenylhepta-4,6-dien-3-one
CID 46222012
[(E)-4,4-bis(trifluoromethylsulfonyl)but-1-enyl]benzene
CID 102192017
[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium
CID 101039933
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate?
The IUPAC name of [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate (CID 125475043) is [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate?
The canonical SMILES for [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate is O=S(=O)(O/C=C\C=C\c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate?
The InChIKey is SBKCXIIQNFPZLV-HXGSSHHBSA-N. The full InChI is InChI=1S/C11H9F3O3S/c12-11(13,14)18(15,16)17-9-5-4-8-10-6-2-1-3-7-10/h1-9H/b8-4+,9-5-.
What are the key properties of [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate?
[(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate has a molecular weight of 278.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-4-phenylbuta-1,3-dienyl] trifluoromethanesulfonate is sourced from PubChem (CID 125475043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).