1-nitropropylsulfonylbenzene

C9H11NO4S — CID 555601

IUPAC1-nitropropylsulfonylbenzene
SMILESCCC([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO4S/c1-2-9(10(11)12)15(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyXVFBDLIRPLCVCL-UHFFFAOYSA-N
MW229.26 g/mol
LogP1.47
Rot. Bonds4

About 1-nitropropylsulfonylbenzene

1-nitropropylsulfonylbenzene (PubChem CID 555601) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 1-nitropropylsulfonylbenzene.

Molecular Properties

Compound Name1-nitropropylsulfonylbenzene
PubChem CID555601
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name1-nitropropylsulfonylbenzene
SMILESCCC([N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO4S/c1-2-9(10(11)12)15(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKeyXVFBDLIRPLCVCL-UHFFFAOYSA-N
XLogP1.47
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.47
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 1-nitropropylsulfonylbenzene 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 1-nitropropylsulfonylbenzene?
The IUPAC name of 1-nitropropylsulfonylbenzene (CID 555601) is 1-nitropropylsulfonylbenzene.
What is the SMILES notation for 1-nitropropylsulfonylbenzene?
The canonical SMILES for 1-nitropropylsulfonylbenzene is CCC([N+](=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-nitropropylsulfonylbenzene?
The InChIKey is XVFBDLIRPLCVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-2-9(10(11)12)15(13,14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3.
What are the key properties of 1-nitropropylsulfonylbenzene?
1-nitropropylsulfonylbenzene has a molecular weight of 229.26 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitropropylsulfonylbenzene is sourced from PubChem (CID 555601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).