(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol

C22H19FO5S2 — CID 54762908

IUPAC(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)(C(O)/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19FO5S2/c23-22(29(25,26)19-12-6-2-7-13-19,30(27,28)20-14-8-3-9-15-20)21(24)17-16-18-10-4-1-5-11-18/h1-17,21,24H/b17-16+
InChIKeyXYQOZOPZTLZDBK-WUKNDPDISA-N
MW446.52 g/mol
LogP3.63
Rot. Bonds7

About (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol

(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol (PubChem CID 54762908) has the molecular formula C22H19FO5S2 and a molecular weight of 446.52 g/mol. Its IUPAC name is (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
PubChem CID54762908
Molecular FormulaC22H19FO5S2
Molecular Weight446.52 g/mol
Exact Mass446.07
IUPAC Name(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)(C(O)/C=C/c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19FO5S2/c23-22(29(25,26)19-12-6-2-7-13-19,30(27,28)20-14-8-3-9-15-20)21(24)17-16-18-10-4-1-5-11-18/h1-17,21,24H/b17-16+
InChIKeyXYQOZOPZTLZDBK-WUKNDPDISA-N
XLogP3.63
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E,2S)-1,1,1-tribromo-4-phenylbut-3-en-2-ol
CID 129409004
(E)-1-(benzenesulfonyl)-1,1-difluoro-2,4-diphenylbut-3-en-2-ol
CID 102474223
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593
N-[2-(benzenesulfonyl)-4-phenylbut-3-enylidene]hydroxylamine
CID 3723583
2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-naphthalen-2-ylbut-1-enyl]naphthalene
CID 135055879
sodium (E)-1-hydroxy-3-phenylprop-2-ene-1-sulfonic acid
CID 54600779
ethane;trifluoromethylsulfonylbenzene
CID 144556552
[(E)-2-(trifluoromethylsulfonyl)ethenyl]benzene
CID 10988246
3-phenylprop-2-ene-1,1-diol
CID 54432533
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
CID 102182706
(1E,6E)-5-hydroxy-4,4-dimethyl-1,7-diphenylhepta-1,6-dien-3-one
CID 153310935

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol?
The IUPAC name of (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol (CID 54762908) is (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol.
What is the SMILES notation for (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol?
The canonical SMILES for (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol is O=S(=O)(c1ccccc1)C(F)(C(O)/C=C/c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol?
The InChIKey is XYQOZOPZTLZDBK-WUKNDPDISA-N. The full InChI is InChI=1S/C22H19FO5S2/c23-22(29(25,26)19-12-6-2-7-13-19,30(27,28)20-14-8-3-9-15-20)21(24)17-16-18-10-4-1-5-11-18/h1-17,21,24H/b17-16+.
What are the key properties of (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol?
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol has a molecular weight of 446.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol is sourced from PubChem (CID 54762908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).