4-(3-azidopropylsulfonyl)-1,2-difluorobenzene

C9H9F2N3O2S — CID 61397032

IUPAC4-(3-azidopropylsulfonyl)-1,2-difluorobenzene
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2N3O2S/c10-8-3-2-7(6-9(8)11)17(15,16)5-1-4-13-14-12/h2-3,6H,1,4-5H2
InChIKeyAPUZVSKCSVJUHM-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.44
Rot. Bonds5

About 4-(3-azidopropylsulfonyl)-1,2-difluorobenzene

4-(3-azidopropylsulfonyl)-1,2-difluorobenzene (PubChem CID 61397032) has the molecular formula C9H9F2N3O2S and a molecular weight of 261.25 g/mol. Its IUPAC name is 4-(3-azidopropylsulfonyl)-1,2-difluorobenzene.

Molecular Properties

Compound Name4-(3-azidopropylsulfonyl)-1,2-difluorobenzene
PubChem CID61397032
Molecular FormulaC9H9F2N3O2S
Molecular Weight261.25 g/mol
Exact Mass261.04
IUPAC Name4-(3-azidopropylsulfonyl)-1,2-difluorobenzene
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C9H9F2N3O2S/c10-8-3-2-7(6-9(8)11)17(15,16)5-1-4-13-14-12/h2-3,6H,1,4-5H2
InChIKeyAPUZVSKCSVJUHM-UHFFFAOYSA-N
XLogP2.44
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.44
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-(3-azidopropylsulfonyl)-1,2-difluorobenzene?
The IUPAC name of 4-(3-azidopropylsulfonyl)-1,2-difluorobenzene (CID 61397032) is 4-(3-azidopropylsulfonyl)-1,2-difluorobenzene.
What is the SMILES notation for 4-(3-azidopropylsulfonyl)-1,2-difluorobenzene?
The canonical SMILES for 4-(3-azidopropylsulfonyl)-1,2-difluorobenzene is [N-]=[N+]=NCCCS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3-azidopropylsulfonyl)-1,2-difluorobenzene?
The InChIKey is APUZVSKCSVJUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2S/c10-8-3-2-7(6-9(8)11)17(15,16)5-1-4-13-14-12/h2-3,6H,1,4-5H2.
What are the key properties of 4-(3-azidopropylsulfonyl)-1,2-difluorobenzene?
4-(3-azidopropylsulfonyl)-1,2-difluorobenzene has a molecular weight of 261.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidopropylsulfonyl)-1,2-difluorobenzene is sourced from PubChem (CID 61397032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).