(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one

C28H20ClFO4S — CID 52945686

IUPAC(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H20ClFO4S/c29-23-12-10-21(11-13-23)28(31)27(35(32,33)25-16-14-24(30)15-17-25)18-22-8-4-5-9-26(22)34-19-20-6-2-1-3-7-20/h1-18H,19H2/b27-18+
InChIKeyDSGPHXDKVCUXAF-OVVQPSECSA-N
MW506.98 g/mol
LogP6.76
Rot. Bonds8

About (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 52945686) has the molecular formula C28H20ClFO4S and a molecular weight of 506.98 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID52945686
Molecular FormulaC28H20ClFO4S
Molecular Weight506.98 g/mol
Exact Mass506.08
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H20ClFO4S/c29-23-12-10-21(11-13-23)28(31)27(35(32,33)25-16-14-24(30)15-17-25)18-22-8-4-5-9-26(22)34-19-20-6-2-1-3-7-20/h1-18H,19H2/b27-18+
InChIKeyDSGPHXDKVCUXAF-OVVQPSECSA-N
XLogP6.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one (CID 52945686) is (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C(=C\c1ccccc1OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is DSGPHXDKVCUXAF-OVVQPSECSA-N. The full InChI is InChI=1S/C28H20ClFO4S/c29-23-12-10-21(11-13-23)28(31)27(35(32,33)25-16-14-24(30)15-17-25)18-22-8-4-5-9-26(22)34-19-20-6-2-1-3-7-20/h1-18H,19H2/b27-18+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 506.98 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)sulfonyl-3-(2-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52945686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).