1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene

C23H19FO2S — CID 71697141

IUPAC1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene
SMILESCc1ccc(/C=C/C(=C(/F)S(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H19FO2S/c1-18-12-14-19(15-13-18)16-17-22(20-8-4-2-5-9-20)23(24)27(25,26)21-10-6-3-7-11-21/h2-17H,1H3/b17-16+,23-22+
InChIKeyHZMNMEQDHURYIK-TVCFOCLESA-N
MW378.47 g/mol
LogP5.82
Rot. Bonds5

About 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene

1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene (PubChem CID 71697141) has the molecular formula C23H19FO2S and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene
PubChem CID71697141
Molecular FormulaC23H19FO2S
Molecular Weight378.47 g/mol
Exact Mass378.11
IUPAC Name1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene
SMILESCc1ccc(/C=C/C(=C(/F)S(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H19FO2S/c1-18-12-14-19(15-13-18)16-17-22(20-8-4-2-5-9-20)23(24)27(25,26)21-10-6-3-7-11-21/h2-17H,1H3/b17-16+,23-22+
InChIKeyHZMNMEQDHURYIK-TVCFOCLESA-N
XLogP5.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene
CID 12662107
1,4,6-triphenylhexa-1,3,5-trien-3-ylbenzene
CID 54123329
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
ethyl (2E,4E)-2-fluoro-3,5-diphenylpenta-2,4-dienoate
CID 15134977
(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate
CID 134098337
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
(1E,3E)-2-(benzenesulfonyl)-N,N-dimethyl-4-phenylbuta-1,3-dien-1-amine
CID 6367762
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene?
The IUPAC name of 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene (CID 71697141) is 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene?
The canonical SMILES for 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene is Cc1ccc(/C=C/C(=C(/F)S(=O)(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene?
The InChIKey is HZMNMEQDHURYIK-TVCFOCLESA-N. The full InChI is InChI=1S/C23H19FO2S/c1-18-12-14-19(15-13-18)16-17-22(20-8-4-2-5-9-20)23(24)27(25,26)21-10-6-3-7-11-21/h2-17H,1H3/b17-16+,23-22+.
What are the key properties of 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene?
1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene has a molecular weight of 378.47 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-(benzenesulfonyl)-4-fluoro-3-phenylbuta-1,3-dienyl]-4-methylbenzene is sourced from PubChem (CID 71697141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).