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

C16H13NO5S — CID 70610922

IUPAC3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one
SMILESCC(=O)C(=Cc1cccc([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
InChIKeyKMSPBUMYQPMCQC-UHFFFAOYSA-N
MW331.35 g/mol
LogP3.00
Rot. Bonds5

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

3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one (PubChem CID 70610922) has the molecular formula C16H13NO5S and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one
PubChem CID70610922
Molecular FormulaC16H13NO5S
Molecular Weight331.35 g/mol
Exact Mass331.05
IUPAC Name3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one
SMILESCC(=O)C(=Cc1cccc([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
InChIKeyKMSPBUMYQPMCQC-UHFFFAOYSA-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'}

Analyze 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-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 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one?
The IUPAC name of 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one (CID 70610922) is 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one is CC(=O)C(=Cc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one?
The InChIKey is KMSPBUMYQPMCQC-UHFFFAOYSA-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.
What are the key properties of 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one?
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 3-(benzenesulfonyl)-4-(3-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 70610922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).