1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene

C7H4BrF2N3O2S — CID 169326408

IUPAC1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene
SMILES[N-]=[N+]=Nc1ccc(S(=O)(=O)C(F)F)cc1Br
InChIInChI=1S/C7H4BrF2N3O2S/c8-5-3-4(16(14,15)7(9)10)1-2-6(5)12-13-11/h1-3,7H
InChIKeySJLHOYHFGLWBMZ-UHFFFAOYSA-N
MW312.10 g/mol
LogP3.39
Rot. Bonds3

About 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene

1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene (PubChem CID 169326408) has the molecular formula C7H4BrF2N3O2S and a molecular weight of 312.10 g/mol. Its IUPAC name is 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene
PubChem CID169326408
Molecular FormulaC7H4BrF2N3O2S
Molecular Weight312.10 g/mol
Exact Mass310.92
IUPAC Name1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene
SMILES[N-]=[N+]=Nc1ccc(S(=O)(=O)C(F)F)cc1Br
InChIInChI=1S/C7H4BrF2N3O2S/c8-5-3-4(16(14,15)7(9)10)1-2-6(5)12-13-11/h1-3,7H
InChIKeySJLHOYHFGLWBMZ-UHFFFAOYSA-N
XLogP3.39
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 53.39
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 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene?
The IUPAC name of 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene (CID 169326408) is 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene.
What is the SMILES notation for 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene?
The canonical SMILES for 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene is [N-]=[N+]=Nc1ccc(S(=O)(=O)C(F)F)cc1Br.
What is the InChIKey of 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene?
The InChIKey is SJLHOYHFGLWBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2N3O2S/c8-5-3-4(16(14,15)7(9)10)1-2-6(5)12-13-11/h1-3,7H.
What are the key properties of 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene?
1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene has a molecular weight of 312.10 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-bromo-4-(difluoromethylsulfonyl)benzene is sourced from PubChem (CID 169326408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).