[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate

C19H19FO5S — CID 68819930

IUPAC[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate
SMILESCC(=O)OCC(=C(CO)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19FO5S/c1-13(22)25-12-19(15-3-7-16(20)8-4-15)18(11-21)14-5-9-17(10-6-14)26(2,23)24/h3-10,21H,11-12H2,1-2H3
InChIKeyHDURYNMDIDGIMT-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.70
Rot. Bonds6

About [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate

[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate (PubChem CID 68819930) has the molecular formula C19H19FO5S and a molecular weight of 378.42 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate
PubChem CID68819930
Molecular FormulaC19H19FO5S
Molecular Weight378.42 g/mol
Exact Mass378.09
IUPAC Name[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate
SMILESCC(=O)OCC(=C(CO)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H19FO5S/c1-13(22)25-12-19(15-3-7-16(20)8-4-15)18(11-21)14-5-9-17(10-6-14)26(2,23)24/h3-10,21H,11-12H2,1-2H3
InChIKeyHDURYNMDIDGIMT-UHFFFAOYSA-N
XLogP2.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
CID 73462508
4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
[4-hydroxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-enyl] 6-nitrooxyhexyl carbonate
CID 69411961
[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] (E)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
CID 68659271
[2-(4-methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 9100954
2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
CID 54140882
2-(4-fluorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
CID 51072855
1-(4-fluorophenyl)-2-(4-methylsulfonylphenoxy)propan-1-one
CID 51174584
2-(4-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007898
(4-fluorophenyl)-(4-methylsulfonylphenyl)methanamine
CID 24689230
(Z)-2-(4-fluorophenyl)-2-(methylamino)-1-(4-methylsulfonylphenyl)ethenol
CID 142174465

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate?
The IUPAC name of [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate (CID 68819930) is [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate.
What is the SMILES notation for [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate?
The canonical SMILES for [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate is CC(=O)OCC(=C(CO)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate?
The InChIKey is HDURYNMDIDGIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO5S/c1-13(22)25-12-19(15-3-7-16(20)8-4-15)18(11-21)14-5-9-17(10-6-14)26(2,23)24/h3-10,21H,11-12H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate?
[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate has a molecular weight of 378.42 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate is sourced from PubChem (CID 68819930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).