4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene

C8H7ClFN3O2S — CID 61396929

IUPAC4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene
SMILES[N-]=[N+]=NCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFN3O2S/c9-7-5-6(1-2-8(7)10)16(14,15)4-3-12-13-11/h1-2,5H,3-4H2
InChIKeyBFEBIQCCMQWUDT-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.56
Rot. Bonds4

About 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene

4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene (PubChem CID 61396929) has the molecular formula C8H7ClFN3O2S and a molecular weight of 263.68 g/mol. Its IUPAC name is 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene
PubChem CID61396929
Molecular FormulaC8H7ClFN3O2S
Molecular Weight263.68 g/mol
Exact Mass262.99
IUPAC Name4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene
SMILES[N-]=[N+]=NCCS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFN3O2S/c9-7-5-6(1-2-8(7)10)16(14,15)4-3-12-13-11/h1-2,5H,3-4H2
InChIKeyBFEBIQCCMQWUDT-UHFFFAOYSA-N
XLogP2.56
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.56
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene?
The IUPAC name of 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene (CID 61396929) is 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene is [N-]=[N+]=NCCS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene?
The InChIKey is BFEBIQCCMQWUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN3O2S/c9-7-5-6(1-2-8(7)10)16(14,15)4-3-12-13-11/h1-2,5H,3-4H2.
What are the key properties of 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene?
4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene has a molecular weight of 263.68 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidoethylsulfonyl)-2-chloro-1-fluorobenzene is sourced from PubChem (CID 61396929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).