2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone

C14H11NO5S — CID 11141268

IUPAC2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO5S/c16-14(11-6-8-12(9-7-11)15(17)18)10-21(19,20)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyGBLYERGOMLTORH-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.25
Rot. Bonds5

About 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone

2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone (PubChem CID 11141268) has the molecular formula C14H11NO5S and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone
PubChem CID11141268
Molecular FormulaC14H11NO5S
Molecular Weight305.31 g/mol
Exact Mass305.04
IUPAC Name2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H11NO5S/c16-14(11-6-8-12(9-7-11)15(17)18)10-21(19,20)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyGBLYERGOMLTORH-UHFFFAOYSA-N
XLogP2.25
TPSA94.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone (CID 11141268) is 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone is O=C(CS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone?
The InChIKey is GBLYERGOMLTORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO5S/c16-14(11-6-8-12(9-7-11)15(17)18)10-21(19,20)13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone?
2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone has a molecular weight of 305.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 11141268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).