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

C22H18ClFO3S — CID 135062247

IUPAC(E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)(/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H18ClFO3S/c23-19-13-11-17(12-14-19)15-16-22(25,18-7-3-1-4-8-18)21(24)28(26,27)20-9-5-2-6-10-20/h1-16,21,25H/b16-15+
InChIKeyUTWYUNJSPJRIKP-FOCLMDBBSA-N
MW416.90 g/mol
LogP5.01
Rot. Bonds6

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

(E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol (PubChem CID 135062247) has the molecular formula C22H18ClFO3S and a molecular weight of 416.90 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol
PubChem CID135062247
Molecular FormulaC22H18ClFO3S
Molecular Weight416.90 g/mol
Exact Mass416.06
IUPAC Name(E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)(/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H18ClFO3S/c23-19-13-11-17(12-14-19)15-16-22(25,18-7-3-1-4-8-18)21(24)28(26,27)20-9-5-2-6-10-20/h1-16,21,25H/b16-15+
InChIKeyUTWYUNJSPJRIKP-FOCLMDBBSA-N
XLogP5.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.90
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol?
The IUPAC name of (E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol (CID 135062247) is (E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol.
What is the SMILES notation for (E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol?
The canonical SMILES for (E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol is O=S(=O)(c1ccccc1)C(F)C(O)(/C=C/c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol?
The InChIKey is UTWYUNJSPJRIKP-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H18ClFO3S/c23-19-13-11-17(12-14-19)15-16-22(25,18-7-3-1-4-8-18)21(24)28(26,27)20-9-5-2-6-10-20/h1-16,21,25H/b16-15+.
What are the key properties of (E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol?
(E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol has a molecular weight of 416.90 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)-4-(4-chlorophenyl)-1-fluoro-2-phenylbut-3-en-2-ol is sourced from PubChem (CID 135062247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).