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

C22H18BrFO3S — CID 135060779

IUPAC(E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)(/C=C/c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrFO3S/c23-19-13-11-18(12-14-19)22(25,16-15-17-7-3-1-4-8-17)21(24)28(26,27)20-9-5-2-6-10-20/h1-16,21,25H/b16-15+
InChIKeyRLFVULSGZCWZIP-FOCLMDBBSA-N
MW461.35 g/mol
LogP5.12
Rot. Bonds6

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

(E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol (PubChem CID 135060779) has the molecular formula C22H18BrFO3S and a molecular weight of 461.35 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol
PubChem CID135060779
Molecular FormulaC22H18BrFO3S
Molecular Weight461.35 g/mol
Exact Mass460.01
IUPAC Name(E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)C(O)(/C=C/c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrFO3S/c23-19-13-11-18(12-14-19)22(25,16-15-17-7-3-1-4-8-17)21(24)28(26,27)20-9-5-2-6-10-20/h1-16,21,25H/b16-15+
InChIKeyRLFVULSGZCWZIP-FOCLMDBBSA-N
XLogP5.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Bromophenyl)sulfonyl]-2-phenyl-2-propanol
CID 3696027
2-(4-Bromophenyl)sulfonyl-1,1-bis(4-fluorophenyl)ethanol
CID 2726002
2-(Benzenesulfonyl)-2-fluoro-1,1-diphenylethanol
CID 13460269
(3S)-4,4-bis(benzenesulfonyl)-3-(4-bromophenyl)-4-fluorobutan-1-ol
CID 101483660
2,2-Bis(benzenesulfonyl)-1-(4-bromophenyl)-2-fluoroethanol
CID 101783928
(E)-1-(benzenesulfonyl)-1-fluoro-2,4-diphenylbut-3-en-2-ol
CID 102474227
1-(4-Fluorophenyl)sulfonyl-2-(4-phenylphenyl)propan-2-ol
CID 134849164
(2S)-2-(4-bromophenyl)-1-fluoro-1-(phenylsulfonimidoyl)propan-2-ol
CID 135060999
2-(3-Bromophenyl)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 166447698
2-[(4-Bromophenyl)sulfanyl]-1,1-diphenyl-1-ethanol
CID 2765149
(1S,2S)-1,2-bis(4-bromophenyl)-2-phenylsulfanylethanol
CID 135006163
1,1-Diphenyl-2-{[3-(trifluoromethyl)phenyl]sulfonyl}-1-ethanol
CID 2765164

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol?
The IUPAC name of (E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol (CID 135060779) is (E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol.
What is the SMILES notation for (E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol?
The canonical SMILES for (E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol is O=S(=O)(c1ccccc1)C(F)C(O)(/C=C/c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol?
The InChIKey is RLFVULSGZCWZIP-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H18BrFO3S/c23-19-13-11-18(12-14-19)22(25,16-15-17-7-3-1-4-8-17)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)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol?
(E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol has a molecular weight of 461.35 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)-2-(4-bromophenyl)-1-fluoro-4-phenylbut-3-en-2-ol is sourced from PubChem (CID 135060779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).