1-(3-azidopropylsulfonyl)-2-chlorobenzene

C9H10ClN3O2S — CID 55138385

IUPAC1-(3-azidopropylsulfonyl)-2-chlorobenzene
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C9H10ClN3O2S/c10-8-4-1-2-5-9(8)16(14,15)7-3-6-12-13-11/h1-2,4-5H,3,6-7H2
InChIKeyUNEHFRJLQXSCOK-UHFFFAOYSA-N
MW259.72 g/mol
LogP2.81
Rot. Bonds5

About 1-(3-azidopropylsulfonyl)-2-chlorobenzene

1-(3-azidopropylsulfonyl)-2-chlorobenzene (PubChem CID 55138385) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is 1-(3-azidopropylsulfonyl)-2-chlorobenzene.

Molecular Properties

Compound Name1-(3-azidopropylsulfonyl)-2-chlorobenzene
PubChem CID55138385
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name1-(3-azidopropylsulfonyl)-2-chlorobenzene
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C9H10ClN3O2S/c10-8-4-1-2-5-9(8)16(14,15)7-3-6-12-13-11/h1-2,4-5H,3,6-7H2
InChIKeyUNEHFRJLQXSCOK-UHFFFAOYSA-N
XLogP2.81
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylsulfonyl)-2-chlorobenzene?
The IUPAC name of 1-(3-azidopropylsulfonyl)-2-chlorobenzene (CID 55138385) is 1-(3-azidopropylsulfonyl)-2-chlorobenzene.
What is the SMILES notation for 1-(3-azidopropylsulfonyl)-2-chlorobenzene?
The canonical SMILES for 1-(3-azidopropylsulfonyl)-2-chlorobenzene is [N-]=[N+]=NCCCS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 1-(3-azidopropylsulfonyl)-2-chlorobenzene?
The InChIKey is UNEHFRJLQXSCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c10-8-4-1-2-5-9(8)16(14,15)7-3-6-12-13-11/h1-2,4-5H,3,6-7H2.
What are the key properties of 1-(3-azidopropylsulfonyl)-2-chlorobenzene?
1-(3-azidopropylsulfonyl)-2-chlorobenzene has a molecular weight of 259.72 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylsulfonyl)-2-chlorobenzene is sourced from PubChem (CID 55138385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).