[benzenesulfonyl(nitro)methyl]benzene

C13H11NO4S — CID 580485

IUPAC[benzenesulfonyl(nitro)methyl]benzene
SMILESO=[N+]([O-])C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11NO4S/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h1-10,13H
InChIKeyNXYDACGBBYORBZ-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.44
Rot. Bonds4

About [benzenesulfonyl(nitro)methyl]benzene

[benzenesulfonyl(nitro)methyl]benzene (PubChem CID 580485) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is [benzenesulfonyl(nitro)methyl]benzene.

Molecular Properties

Compound Name[benzenesulfonyl(nitro)methyl]benzene
PubChem CID580485
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name[benzenesulfonyl(nitro)methyl]benzene
SMILESO=[N+]([O-])C(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11NO4S/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h1-10,13H
InChIKeyNXYDACGBBYORBZ-UHFFFAOYSA-N
XLogP2.44
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [benzenesulfonyl(nitro)methyl]benzene 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 [benzenesulfonyl(nitro)methyl]benzene?
The IUPAC name of [benzenesulfonyl(nitro)methyl]benzene (CID 580485) is [benzenesulfonyl(nitro)methyl]benzene.
What is the SMILES notation for [benzenesulfonyl(nitro)methyl]benzene?
The canonical SMILES for [benzenesulfonyl(nitro)methyl]benzene is O=[N+]([O-])C(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [benzenesulfonyl(nitro)methyl]benzene?
The InChIKey is NXYDACGBBYORBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c15-14(16)13(11-7-3-1-4-8-11)19(17,18)12-9-5-2-6-10-12/h1-10,13H.
What are the key properties of [benzenesulfonyl(nitro)methyl]benzene?
[benzenesulfonyl(nitro)methyl]benzene has a molecular weight of 277.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [benzenesulfonyl(nitro)methyl]benzene is sourced from PubChem (CID 580485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).