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

C22H17FO3S — CID 46934095

IUPAC(E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H17FO3S/c1-27(25,26)20-13-9-18(10-14-20)22(24)21(17-5-3-2-4-6-17)15-16-7-11-19(23)12-8-16/h2-15H,1H3/b21-15+
InChIKeyBGECTZFWNCWETG-RCCKNPSSSA-N
MW380.44 g/mol
LogP4.65
Rot. Bonds5

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

(E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one (PubChem CID 46934095) has the molecular formula C22H17FO3S and a molecular weight of 380.44 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
PubChem CID46934095
Molecular FormulaC22H17FO3S
Molecular Weight380.44 g/mol
Exact Mass380.09
IUPAC Name(E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H17FO3S/c1-27(25,26)20-13-9-18(10-14-20)22(24)21(17-5-3-2-4-6-17)15-16-7-11-19(23)12-8-16/h2-15H,1H3/b21-15+
InChIKeyBGECTZFWNCWETG-RCCKNPSSSA-N
XLogP4.65
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one (CID 46934095) is (E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(F)cc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is BGECTZFWNCWETG-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H17FO3S/c1-27(25,26)20-13-9-18(10-14-20)22(24)21(17-5-3-2-4-6-17)15-16-7-11-19(23)12-8-16/h2-15H,1H3/b21-15+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 380.44 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 46934095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).