4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene

C7H3Br4NO4S — CID 20741124

IUPAC4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C7H3Br4NO4S/c8-4-1-2-6(5(3-4)12(13)14)17(15,16)7(9,10)11/h1-3H
InChIKeyLIBYFNXOZCRXDP-UHFFFAOYSA-N
MW516.79 g/mol
LogP3.93
Rot. Bonds2

About 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene

4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene (PubChem CID 20741124) has the molecular formula C7H3Br4NO4S and a molecular weight of 516.79 g/mol. Its IUPAC name is 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene.

Molecular Properties

Compound Name4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene
PubChem CID20741124
Molecular FormulaC7H3Br4NO4S
Molecular Weight516.79 g/mol
Exact Mass512.65
IUPAC Name4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene
SMILESO=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C7H3Br4NO4S/c8-4-1-2-6(5(3-4)12(13)14)17(15,16)7(9,10)11/h1-3H
InChIKeyLIBYFNXOZCRXDP-UHFFFAOYSA-N
XLogP3.93
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.79
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 120665530

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene?
The IUPAC name of 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene (CID 20741124) is 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene.
What is the SMILES notation for 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene?
The canonical SMILES for 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene is O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)C(Br)(Br)Br.
What is the InChIKey of 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene?
The InChIKey is LIBYFNXOZCRXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Br4NO4S/c8-4-1-2-6(5(3-4)12(13)14)17(15,16)7(9,10)11/h1-3H.
What are the key properties of 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene?
4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene has a molecular weight of 516.79 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-1-(tribromomethylsulfonyl)benzene is sourced from PubChem (CID 20741124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).