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

C22H18BrFO5S2 — CID 135004723

IUPAC(E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)(C(O)/C(Br)=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18BrFO5S2/c23-20(16-17-10-4-1-5-11-17)21(25)22(24,30(26,27)18-12-6-2-7-13-18)31(28,29)19-14-8-3-9-15-19/h1-16,21,25H/b20-16+
InChIKeyDOEPHOGWSLTIGM-CAPFRKAQSA-N
MW525.42 g/mol
LogP4.35
Rot. Bonds7

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

(E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol (PubChem CID 135004723) has the molecular formula C22H18BrFO5S2 and a molecular weight of 525.42 g/mol. Its IUPAC name is (E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol
PubChem CID135004723
Molecular FormulaC22H18BrFO5S2
Molecular Weight525.42 g/mol
Exact Mass523.98
IUPAC Name(E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol
SMILESO=S(=O)(c1ccccc1)C(F)(C(O)/C(Br)=C\c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18BrFO5S2/c23-20(16-17-10-4-1-5-11-17)21(25)22(24,30(26,27)18-12-6-2-7-13-18)31(28,29)19-14-8-3-9-15-19/h1-16,21,25H/b20-16+
InChIKeyDOEPHOGWSLTIGM-CAPFRKAQSA-N
XLogP4.35
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol
CID 45276055
(E)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 54762908
2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 101783927
2,2-Bis(benzenesulfonyl)-1-(4-bromophenyl)-2-fluoroethanol
CID 101783928
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
3,3-Diphenyl-2-(phenylsulfonyl)-2-propenyl Alcohol
CID 10712841
1-(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol
CID 75108619
(E,1S)-1-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol
CID 88873080
(2S)-1,1-bis(benzenesulfonyl)-1-fluoro-4-phenylbut-3-en-2-ol
CID 140171524
(1E)-2-bromo-6-methyl-4-(4-methylphenyl)sulfonyl-1-phenylhepta-1,4,5-trien-3-ol
CID 154718509
(E)-1-(benzenesulfonyl)-1,1-difluoro-4-phenylbut-3-en-2-ol
CID 11186385
3,3-Bis(benzenesulfonyl)-3-fluoro-1-phenylpropan-1-ol
CID 16083400

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol?
The IUPAC name of (E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol (CID 135004723) is (E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol.
What is the SMILES notation for (E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol?
The canonical SMILES for (E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol is O=S(=O)(c1ccccc1)C(F)(C(O)/C(Br)=C\c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol?
The InChIKey is DOEPHOGWSLTIGM-CAPFRKAQSA-N. The full InChI is InChI=1S/C22H18BrFO5S2/c23-20(16-17-10-4-1-5-11-17)21(25)22(24,30(26,27)18-12-6-2-7-13-18)31(28,29)19-14-8-3-9-15-19/h1-16,21,25H/b20-16+.
What are the key properties of (E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol?
(E)-1,1-bis(benzenesulfonyl)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol has a molecular weight of 525.42 g/mol, XLogP of 4.35, 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)-3-bromo-1-fluoro-4-phenylbut-3-en-2-ol is sourced from PubChem (CID 135004723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).