4-azidobutylsulfonylbenzene

C10H13N3O2S — CID 59412209

IUPAC4-azidobutylsulfonylbenzene
SMILES[N-]=[N+]=NCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13N3O2S/c11-13-12-8-4-5-9-16(14,15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyDSYCZXLNVWVLPX-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.55
Rot. Bonds6

About 4-azidobutylsulfonylbenzene

4-azidobutylsulfonylbenzene (PubChem CID 59412209) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-azidobutylsulfonylbenzene.

Molecular Properties

Compound Name4-azidobutylsulfonylbenzene
PubChem CID59412209
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name4-azidobutylsulfonylbenzene
SMILES[N-]=[N+]=NCCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13N3O2S/c11-13-12-8-4-5-9-16(14,15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyDSYCZXLNVWVLPX-UHFFFAOYSA-N
XLogP2.55
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.55
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 4-azidobutylsulfonylbenzene?
The IUPAC name of 4-azidobutylsulfonylbenzene (CID 59412209) is 4-azidobutylsulfonylbenzene.
What is the SMILES notation for 4-azidobutylsulfonylbenzene?
The canonical SMILES for 4-azidobutylsulfonylbenzene is [N-]=[N+]=NCCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-azidobutylsulfonylbenzene?
The InChIKey is DSYCZXLNVWVLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-13-12-8-4-5-9-16(14,15)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-azidobutylsulfonylbenzene?
4-azidobutylsulfonylbenzene has a molecular weight of 239.30 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azidobutylsulfonylbenzene is sourced from PubChem (CID 59412209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).