(E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

C22H17NO5S — CID 57402078

IUPAC(E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H17NO5S/c24-22(19-9-5-2-6-10-19)21(15-17-11-13-20(14-12-17)23(25)26)29(27,28)16-18-7-3-1-4-8-18/h1-15H,16H2/b21-15+
InChIKeyYGVAXRRJQVFHAU-RCCKNPSSSA-N
MW407.45 g/mol
LogP4.43
Rot. Bonds7

About (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

(E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one (PubChem CID 57402078) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
PubChem CID57402078
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name(E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H17NO5S/c24-22(19-9-5-2-6-10-19)21(15-17-11-13-20(14-12-17)23(25)26)29(27,28)16-18-7-3-1-4-8-18/h1-15H,16H2/b21-15+
InChIKeyYGVAXRRJQVFHAU-RCCKNPSSSA-N
XLogP4.43
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1,3-Diarylprop-2-yn-1-one, 26b
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(E)-3-(4-Fluoro-3-nitrophenyl)-2-(4-fluorobenzylthio)-1-(4-fluorophenyl)prop-2-en-1-one
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Mls003170995
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CID 44347588

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one (CID 57402078) is (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one is O=C(/C(=C\c1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is YGVAXRRJQVFHAU-RCCKNPSSSA-N. The full InChI is InChI=1S/C22H17NO5S/c24-22(19-9-5-2-6-10-19)21(15-17-11-13-20(14-12-17)23(25)26)29(27,28)16-18-7-3-1-4-8-18/h1-15H,16H2/b21-15+.
What are the key properties of (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one?
(E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 407.45 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzylsulfonyl-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 57402078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).