[(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate

C26H25FO4S — CID 163359661

IUPAC[(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H25FO4S/c27-23-17-14-21(15-18-23)16-19-24(31-26(28)22-9-3-1-4-10-22)11-7-8-20-32(29,30)25-12-5-2-6-13-25/h1-10,12-15,17-18,24H,11,16,19-20H2/b8-7+
InChIKeyQKVHMPLVUVIKJG-BQYQJAHWSA-N
MW452.55 g/mol
LogP5.40
Rot. Bonds10

About [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate

[(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate (PubChem CID 163359661) has the molecular formula C26H25FO4S and a molecular weight of 452.55 g/mol. Its IUPAC name is [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate
PubChem CID163359661
Molecular FormulaC26H25FO4S
Molecular Weight452.55 g/mol
Exact Mass452.15
IUPAC Name[(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate
SMILESO=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C26H25FO4S/c27-23-17-14-21(15-18-23)16-19-24(31-26(28)22-9-3-1-4-10-22)11-7-8-20-32(29,30)25-12-5-2-6-13-25/h1-10,12-15,17-18,24H,11,16,19-20H2/b8-7+
InChIKeyQKVHMPLVUVIKJG-BQYQJAHWSA-N
XLogP5.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-3-(3-fluorophenyl)-4-(4-methylsulfonyl)phenyl-2(5H)-furanone
CID 9906892
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
3-(4-Fluoro-phenyl)-5-isopropoxy-4-(4-methanesulfonyl-phenyl)-5-methyl-5H-furan-2-one
CID 21472742
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
Dimethyl 4,4'-sulphonyldibenzoate
CID 77583
Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
6-(4-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-3-phenyl-pyran-2-one
CID 11281569
3-(4-Methanesulfonyl-phenyl)-6-(4-methylsulfanyl-phenyl)-4-phenyl-pyran-2-one
CID 11476420
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
US9771320, Example 70
CID 118220708
US9771320, Example 90
CID 118220822

Frequently Asked Questions

What is the IUPAC name of [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate?
The IUPAC name of [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate (CID 163359661) is [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate.
What is the SMILES notation for [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate?
The canonical SMILES for [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate is O=C(OC(C/C=C/CS(=O)(=O)c1ccccc1)CCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate?
The InChIKey is QKVHMPLVUVIKJG-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H25FO4S/c27-23-17-14-21(15-18-23)16-19-24(31-26(28)22-9-3-1-4-10-22)11-7-8-20-32(29,30)25-12-5-2-6-13-25/h1-10,12-15,17-18,24H,11,16,19-20H2/b8-7+.
What are the key properties of [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate?
[(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate has a molecular weight of 452.55 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(benzenesulfonyl)-1-(4-fluorophenyl)hept-5-en-3-yl] benzoate is sourced from PubChem (CID 163359661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).