3-azidoprop-1-ynylsulfonylbenzene

C9H7N3O2S — CID 11586592

IUPAC3-azidoprop-1-ynylsulfonylbenzene
SMILES[N-]=[N+]=NCC#CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H7N3O2S/c10-12-11-7-4-8-15(13,14)9-5-2-1-3-6-9/h1-3,5-6H,7H2
InChIKeyGZRPMPMLPALKHZ-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.73
Rot. Bonds2

About 3-azidoprop-1-ynylsulfonylbenzene

3-azidoprop-1-ynylsulfonylbenzene (PubChem CID 11586592) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 3-azidoprop-1-ynylsulfonylbenzene.

Molecular Properties

Compound Name3-azidoprop-1-ynylsulfonylbenzene
PubChem CID11586592
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name3-azidoprop-1-ynylsulfonylbenzene
SMILES[N-]=[N+]=NCC#CS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H7N3O2S/c10-12-11-7-4-8-15(13,14)9-5-2-1-3-6-9/h1-3,5-6H,7H2
InChIKeyGZRPMPMLPALKHZ-UHFFFAOYSA-N
XLogP1.73
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azidoprop-1-ynylsulfonylbenzene?
The IUPAC name of 3-azidoprop-1-ynylsulfonylbenzene (CID 11586592) is 3-azidoprop-1-ynylsulfonylbenzene.
What is the SMILES notation for 3-azidoprop-1-ynylsulfonylbenzene?
The canonical SMILES for 3-azidoprop-1-ynylsulfonylbenzene is [N-]=[N+]=NCC#CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-azidoprop-1-ynylsulfonylbenzene?
The InChIKey is GZRPMPMLPALKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c10-12-11-7-4-8-15(13,14)9-5-2-1-3-6-9/h1-3,5-6H,7H2.
What are the key properties of 3-azidoprop-1-ynylsulfonylbenzene?
3-azidoprop-1-ynylsulfonylbenzene has a molecular weight of 221.24 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidoprop-1-ynylsulfonylbenzene is sourced from PubChem (CID 11586592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).