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

C22H19FO3S — CID 102474227

IUPAC(E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19FO3S/c23-21(27(25,26)20-14-8-3-9-15-20)22(24,19-12-6-2-7-13-19)17-16-18-10-4-1-5-11-18/h1-17,21,24H/b17-16+
InChIKeyIBIHSJJLKRLPLT-WUKNDPDISA-N
MW382.46 g/mol
LogP4.36
Rot. Bonds6

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

(E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol (PubChem CID 102474227) has the molecular formula C22H19FO3S and a molecular weight of 382.46 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol
PubChem CID102474227
Molecular FormulaC22H19FO3S
Molecular Weight382.46 g/mol
Exact Mass382.10
IUPAC Name(E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19FO3S/c23-21(27(25,26)20-14-8-3-9-15-20)22(24,19-12-6-2-7-13-19)17-16-18-10-4-1-5-11-18/h1-17,21,24H/b17-16+
InChIKeyIBIHSJJLKRLPLT-WUKNDPDISA-N
XLogP4.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
CID 118212096
(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
Rac-2-(4-(2-cyclopropylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52943645
Rac-1,1,1-trifluoro-2-(4-(phenylsulfonyl)phenyl)propan-2-ol
CID 52944762
Rac-2-(4-(2-tert-butylphenylsulfonyl)phenyl)-1,1,1-trifluoropropan-2-ol
CID 52946104
Rac-1,1,1-trifluoro-2-(4-(2-(trifluoromethyl)phenylsulfonyl)phenyl)propan-2-ol
CID 52949732
US9771320, Example 10
CID 118212056
US9771320, Example 125
CID 118220706

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol?
The IUPAC name of (E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol (CID 102474227) is (E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol.
What is the SMILES notation for (E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol?
The canonical SMILES for (E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol is O=S(=O)(c1ccccc1)C(F)C(O)(/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol?
The InChIKey is IBIHSJJLKRLPLT-WUKNDPDISA-N. The full InChI is InChI=1S/C22H19FO3S/c23-21(27(25,26)20-14-8-3-9-15-20)22(24,19-12-6-2-7-13-19)17-16-18-10-4-1-5-11-18/h1-17,21,24H/b17-16+.
What are the key properties of (E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol?
(E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol has a molecular weight of 382.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol is sourced from PubChem (CID 102474227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).