4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one

C19H19FO2S — CID 73088736

IUPAC4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one
SMILESCCCC(F)(C(=O)C=Cc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C19H19FO2S/c1-2-15-19(20,23(22)17-11-7-4-8-12-17)18(21)14-13-16-9-5-3-6-10-16/h3-14H,2,15H2,1H3
InChIKeyCMWPDILHFVJLCX-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.54
Rot. Bonds7

About 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one

4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one (PubChem CID 73088736) has the molecular formula C19H19FO2S and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one.

Molecular Properties

Compound Name4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one
PubChem CID73088736
Molecular FormulaC19H19FO2S
Molecular Weight330.42 g/mol
Exact Mass330.11
IUPAC Name4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one
SMILESCCCC(F)(C(=O)C=Cc1ccccc1)S(=O)c1ccccc1
InChIInChI=1S/C19H19FO2S/c1-2-15-19(20,23(22)17-11-7-4-8-12-17)18(21)14-13-16-9-5-3-6-10-16/h3-14H,2,15H2,1H3
InChIKeyCMWPDILHFVJLCX-UHFFFAOYSA-N
XLogP4.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
1-(4-Fluorophenyl)-2-(phenylsulfonyl)ethanone
CID 1483401
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060
2-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 9918457
2-(3-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-cyclopent-2-enone
CID 10830272
1-[4-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-enyl]phenyl]ethanone
CID 164055293
Bis(4-acetylphenyl)sulfide
CID 520243
1-(4-Fluorophenyl)-3-(phenylsulfonyl)propan-1-one
CID 44437632
2-Methyl-5-[(4-methylphenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 276581

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one?
The IUPAC name of 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one (CID 73088736) is 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one.
What is the SMILES notation for 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one?
The canonical SMILES for 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one is CCCC(F)(C(=O)C=Cc1ccccc1)S(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one?
The InChIKey is CMWPDILHFVJLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO2S/c1-2-15-19(20,23(22)17-11-7-4-8-12-17)18(21)14-13-16-9-5-3-6-10-16/h3-14H,2,15H2,1H3.
What are the key properties of 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one?
4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one has a molecular weight of 330.42 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-4-fluoro-1-phenylhept-1-en-3-one is sourced from PubChem (CID 73088736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).