(2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid

C18H16ClFO5S — CID 70341639

IUPAC(2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C(/CCO)C(=O)O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H16ClFO5S/c1-26(24,25)13-5-2-11(3-6-13)17(14(8-9-21)18(22)23)12-4-7-16(20)15(19)10-12/h2-7,10,21H,8-9H2,1H3,(H,22,23)/b17-14+
InChIKeySJVUDHYFPRJLHO-SAPNQHFASA-N
MW398.84 g/mol
LogP3.15
Rot. Bonds6

About (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid

(2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid (PubChem CID 70341639) has the molecular formula C18H16ClFO5S and a molecular weight of 398.84 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
PubChem CID70341639
Molecular FormulaC18H16ClFO5S
Molecular Weight398.84 g/mol
Exact Mass398.04
IUPAC Name(2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
SMILESCS(=O)(=O)c1ccc(/C(=C(/CCO)C(=O)O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H16ClFO5S/c1-26(24,25)13-5-2-11(3-6-13)17(14(8-9-21)18(22)23)12-4-7-16(20)15(19)10-12/h2-7,10,21H,8-9H2,1H3,(H,22,23)/b17-14+
InChIKeySJVUDHYFPRJLHO-SAPNQHFASA-N
XLogP3.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid
CID 54140882
(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262863
(2Z)-4-hydroxy-2-[(3-methylphenyl)-(4-sulfamoylphenyl)methylidene]butanoic acid
CID 67599689
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699
ethyl (2E)-2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 70288880
1-(3-chloro-4-fluorophenyl)butan-1-one
CID 63093976
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
bis(3-chloro-4-fluorophenyl)methanone
CID 2740703
(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 21262957
3-(3-chloro-4-fluorophenyl)-2-fluorobut-2-enoic acid
CID 79729081
2-[(3-chloro-4-fluorophenyl)sulfonylamino]acetic acid
CID 697755
3-(3-chloro-4-fluorophenyl)-3-oxopropanoic acid
CID 69156717

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid?
The IUPAC name of (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid (CID 70341639) is (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid.
What is the SMILES notation for (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid?
The canonical SMILES for (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid is CS(=O)(=O)c1ccc(/C(=C(/CCO)C(=O)O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid?
The InChIKey is SJVUDHYFPRJLHO-SAPNQHFASA-N. The full InChI is InChI=1S/C18H16ClFO5S/c1-26(24,25)13-5-2-11(3-6-13)17(14(8-9-21)18(22)23)12-4-7-16(20)15(19)10-12/h2-7,10,21H,8-9H2,1H3,(H,22,23)/b17-14+.
What are the key properties of (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid?
(2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid has a molecular weight of 398.84 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoic acid is sourced from PubChem (CID 70341639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).