(E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one

C16H13NO5S — CID 12716932

IUPAC(E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13NO5S/c1-12(18)16(23(21,22)15-8-3-2-4-9-15)11-13-6-5-7-14(10-13)17(19)20/h2-11H,1H3/b16-11+
InChIKeyKMSPBUMYQPMCQC-LFIBNONCSA-N
MW331.35 g/mol
LogP3.00
Rot. Bonds5

About (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one

(E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one (PubChem CID 12716932) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one
PubChem CID12716932
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name(E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13NO5S/c1-12(18)16(23(21,22)15-8-3-2-4-9-15)11-13-6-5-7-14(10-13)17(19)20/h2-11H,1H3/b16-11+
InChIKeyKMSPBUMYQPMCQC-LFIBNONCSA-N
XLogP3.00
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 53.00
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

3-((4-Methylphenyl)sulfonyl)-1-(3-nitrophenyl)-1-propanone
CID 4671958
1-Methyl-4-[(4-nitrobenzyl)sulfonyl]benzene
CID 800082
1-Nitro-4-[(phenylsulfonyl)methyl]benzene
CID 363891
1-(4-Nitrophenyl)-2-(phenylsulfonyl)ethanone
CID 11141268
Ubiquitin Isopeptidase Inhibitor I, G5
CID 5918438
(3E,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 6477008
1-Nitro-2-tosylbenzene
CID 363133
4-(4-Nitrophenyl)sulfonyl-4-phenylbutan-2-one
CID 2851677
1-Methyl-4-[(4-nitrophenyl)sulfonyl]benzene
CID 363134
1,3-Diarylprop-2-yn-1-one, 26c
CID 11493634
1-(4-Methyl-3-nitrophenyl)-2-[(4-methylphenyl)sulfonyl]ethanone
CID 958587
2-(4-Nitro-phenyl)-1,1-dioxo-1H-1lambda*6*-thiochromen-4-one
CID 44347588

Frequently Asked Questions

What is the IUPAC name of (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one?
The IUPAC name of (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one (CID 12716932) is (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one?
The canonical SMILES for (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one is CC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one?
The InChIKey is KMSPBUMYQPMCQC-LFIBNONCSA-N. The full InChI is InChI=1S/C16H13NO5S/c1-12(18)16(23(21,22)15-8-3-2-4-9-15)11-13-6-5-7-14(10-13)17(19)20/h2-11H,1H3/b16-11+.
What are the key properties of (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one?
(E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one has a molecular weight of 331.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 12716932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).