1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene

C15H13NO4S — CID 717500

IUPAC1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C2(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C15H13NO4S/c17-16(18)13-8-6-12(7-9-13)15(10-11-15)21(19,20)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyWSDXHXJGXJAOPI-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.06
Rot. Bonds4

About 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene

1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene (PubChem CID 717500) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene
PubChem CID717500
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C2(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C15H13NO4S/c17-16(18)13-8-6-12(7-9-13)15(10-11-15)21(19,20)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKeyWSDXHXJGXJAOPI-UHFFFAOYSA-N
XLogP3.06
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene?
The IUPAC name of 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene (CID 717500) is 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene.
What is the SMILES notation for 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene?
The canonical SMILES for 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene is O=[N+]([O-])c1ccc(C2(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene?
The InChIKey is WSDXHXJGXJAOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-16(18)13-8-6-12(7-9-13)15(10-11-15)21(19,20)14-4-2-1-3-5-14/h1-9H,10-11H2.
What are the key properties of 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene?
1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene has a molecular weight of 303.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)cyclopropyl]-4-nitrobenzene is sourced from PubChem (CID 717500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).