2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid

C21H15FO4S — CID 175965483

IUPAC2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid
SMILESO=C(/C=C/c1cccc(-c2ccc(F)cc2)c1S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C21H15FO4S/c22-18-12-9-15(10-13-18)19-8-4-7-17(21(19)27(24,25)26)11-14-20(23)16-5-2-1-3-6-16/h1-14H,(H,24,25,26)/b14-11+
InChIKeyHBHBJDIUVVMXNO-SDNWHVSQSA-N
MW382.41 g/mol
LogP4.64
Rot. Bonds5

About 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid

2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid (PubChem CID 175965483) has the molecular formula C21H15FO4S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid
PubChem CID175965483
Molecular FormulaC21H15FO4S
Molecular Weight382.41 g/mol
Exact Mass382.07
IUPAC Name2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid
SMILESO=C(/C=C/c1cccc(-c2ccc(F)cc2)c1S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C21H15FO4S/c22-18-12-9-15(10-13-18)19-8-4-7-17(21(19)27(24,25)26)11-14-20(23)16-5-2-1-3-6-16/h1-14H,(H,24,25,26)/b14-11+
InChIKeyHBHBJDIUVVMXNO-SDNWHVSQSA-N
XLogP4.64
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-(4-fluorophenyl)benzenesulfonic acid
CID 102496493
(E)-3-[3-(4-fluorophenyl)phenyl]-1-phenylprop-2-en-1-one
CID 137321349
2-(4-fluorophenyl)-6-methylbenzenesulfonic acid
CID 154370865
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
(E)-3-[2-(4-fluorophenyl)phenyl]prop-2-enamide
CID 170876792
3-(2,3-difluorophenyl)-1-phenylprop-2-en-1-one
CID 72689101
(E)-3-[2-(4-fluorophenyl)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 118725330
3-[4-(2-hydroxyphenyl)phenyl]-1-phenylprop-2-en-1-one
CID 174731066
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367
2-[2-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl]acetaldehyde
CID 154719442
1-phenyl-3-(2-pyrimidin-2-ylphenyl)prop-2-en-1-one
CID 175171565
(E)-3-[2-(difluoromethoxy)phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 6039064

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid?
The IUPAC name of 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid (CID 175965483) is 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid?
The canonical SMILES for 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid is O=C(/C=C/c1cccc(-c2ccc(F)cc2)c1S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid?
The InChIKey is HBHBJDIUVVMXNO-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H15FO4S/c22-18-12-9-15(10-13-18)19-8-4-7-17(21(19)27(24,25)26)11-14-20(23)16-5-2-1-3-6-16/h1-14H,(H,24,25,26)/b14-11+.
What are the key properties of 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid?
2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid has a molecular weight of 382.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 175965483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).