(E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one

C28H21FO5S2 — CID 102474235

IUPAC(E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one
SMILESO=C(/C=C(\c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21FO5S2/c29-28(35(31,32)24-17-9-3-10-18-24,36(33,34)25-19-11-4-12-20-25)26(22-13-5-1-6-14-22)21-27(30)23-15-7-2-8-16-23/h1-21H/b26-21+
InChIKeyYACKGFBXCUGZGR-YYADALCUSA-N
MW520.60 g/mol
LogP5.52
Rot. Bonds8

About (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one

(E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one (PubChem CID 102474235) has the molecular formula C28H21FO5S2 and a molecular weight of 520.60 g/mol. Its IUPAC name is (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one
PubChem CID102474235
Molecular FormulaC28H21FO5S2
Molecular Weight520.60 g/mol
Exact Mass520.08
IUPAC Name(E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one
SMILESO=C(/C=C(\c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21FO5S2/c29-28(35(31,32)24-17-9-3-10-18-24,36(33,34)25-19-11-4-12-20-25)26(22-13-5-1-6-14-22)21-27(30)23-15-7-2-8-16-23/h1-21H/b26-21+
InChIKeyYACKGFBXCUGZGR-YYADALCUSA-N
XLogP5.52
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-2-(phenylsulphonyl)ethan-1-one
CID 76949
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
1-Propanone, 1-(4-((4-benzoylphenyl)thio)phenyl)-2-methyl-2-((4-methylphenyl)sulfonyl)-
CID 22019766
1-[4-[(E)-1-(benzenesulfonyl)-3,3,3-trifluoroprop-1-enyl]phenyl]ethanone
CID 164055293
1,1-Dioxo-2-phenylthiochromen-4-one
CID 11129373
1-Phenyl-3-(phenylsulfonyl)propan-1-one
CID 44437631
1-(4-Fluorophenyl)-3-(phenylsulfonyl)propan-1-one
CID 44437632
4-(Benzenesulfonyl)-1-phenylbutane-1,3-dione
CID 237438
2-Biphenyl-4-yl-1,1-dioxo-1H-1lambda*6*-thiochromen-4-one
CID 44347565
2-(4-Methanesulfonyl-phenyl)-1,1-dioxo-1H-1lambda*6*-thiochromen-4-one
CID 44347589

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one?
The IUPAC name of (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one (CID 102474235) is (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one.
What is the SMILES notation for (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one?
The canonical SMILES for (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one is O=C(/C=C(\c1ccccc1)C(F)(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one?
The InChIKey is YACKGFBXCUGZGR-YYADALCUSA-N. The full InChI is InChI=1S/C28H21FO5S2/c29-28(35(31,32)24-17-9-3-10-18-24,36(33,34)25-19-11-4-12-20-25)26(22-13-5-1-6-14-22)21-27(30)23-15-7-2-8-16-23/h1-21H/b26-21+.
What are the key properties of (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one?
(E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one has a molecular weight of 520.60 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-bis(benzenesulfonyl)-4-fluoro-1,3-diphenylbut-2-en-1-one is sourced from PubChem (CID 102474235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).