3-azidobut-1-ynylsulfonylbenzene

C10H9N3O2S — CID 11622784

IUPAC3-azidobut-1-ynylsulfonylbenzene
SMILESCC(C#CS(=O)(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H9N3O2S/c1-9(12-13-11)7-8-16(14,15)10-5-3-2-4-6-10/h2-6,9H,1H3
InChIKeyVLJHWYBYFKSMFE-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.12
Rot. Bonds2

About 3-azidobut-1-ynylsulfonylbenzene

3-azidobut-1-ynylsulfonylbenzene (PubChem CID 11622784) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-azidobut-1-ynylsulfonylbenzene.

Molecular Properties

Compound Name3-azidobut-1-ynylsulfonylbenzene
PubChem CID11622784
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-azidobut-1-ynylsulfonylbenzene
SMILESCC(C#CS(=O)(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H9N3O2S/c1-9(12-13-11)7-8-16(14,15)10-5-3-2-4-6-10/h2-6,9H,1H3
InChIKeyVLJHWYBYFKSMFE-UHFFFAOYSA-N
XLogP2.12
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.12
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-azidobut-1-ynylsulfonylbenzene?
The IUPAC name of 3-azidobut-1-ynylsulfonylbenzene (CID 11622784) is 3-azidobut-1-ynylsulfonylbenzene.
What is the SMILES notation for 3-azidobut-1-ynylsulfonylbenzene?
The canonical SMILES for 3-azidobut-1-ynylsulfonylbenzene is CC(C#CS(=O)(=O)c1ccccc1)N=[N+]=[N-].
What is the InChIKey of 3-azidobut-1-ynylsulfonylbenzene?
The InChIKey is VLJHWYBYFKSMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-9(12-13-11)7-8-16(14,15)10-5-3-2-4-6-10/h2-6,9H,1H3.
What are the key properties of 3-azidobut-1-ynylsulfonylbenzene?
3-azidobut-1-ynylsulfonylbenzene has a molecular weight of 235.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidobut-1-ynylsulfonylbenzene is sourced from PubChem (CID 11622784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).