(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one

C21H14FIO3S — CID 135035093

IUPAC(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C(\I)c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14FIO3S/c22-17-13-11-15(12-14-17)19(23)21(20(24)16-7-3-1-4-8-16)27(25,26)18-9-5-2-6-10-18/h1-14H/b21-19+
InChIKeyVMKNAELABZLGDX-XUTLUUPISA-N
MW492.31 g/mol
LogP5.29
Rot. Bonds5

About (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one

(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one (PubChem CID 135035093) has the molecular formula C21H14FIO3S and a molecular weight of 492.31 g/mol. Its IUPAC name is (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one
PubChem CID135035093
Molecular FormulaC21H14FIO3S
Molecular Weight492.31 g/mol
Exact Mass491.97
IUPAC Name(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C(\I)c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14FIO3S/c22-17-13-11-15(12-14-17)19(23)21(20(24)16-7-3-1-4-8-16)27(25,26)18-9-5-2-6-10-18/h1-14H/b21-19+
InChIKeyVMKNAELABZLGDX-XUTLUUPISA-N
XLogP5.29
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one (CID 135035093) is (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one is O=C(/C(=C(\I)c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one?
The InChIKey is VMKNAELABZLGDX-XUTLUUPISA-N. The full InChI is InChI=1S/C21H14FIO3S/c22-17-13-11-15(12-14-17)19(23)21(20(24)16-7-3-1-4-8-16)27(25,26)18-9-5-2-6-10-18/h1-14H/b21-19+.
What are the key properties of (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one?
(E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one has a molecular weight of 492.31 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzenesulfonyl)-3-(4-fluorophenyl)-3-iodo-1-phenylprop-2-en-1-one is sourced from PubChem (CID 135035093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).