1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene

C12H6Br2N2O6S — CID 4561708

IUPAC1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C12H6Br2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKeyZXHVTJZZCMLREU-UHFFFAOYSA-N
MW466.06 g/mol
LogP3.86
Rot. Bonds4

About 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene

1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene (PubChem CID 4561708) has the molecular formula C12H6Br2N2O6S and a molecular weight of 466.06 g/mol. Its IUPAC name is 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene
PubChem CID4561708
Molecular FormulaC12H6Br2N2O6S
Molecular Weight466.06 g/mol
Exact Mass463.83
IUPAC Name1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C12H6Br2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKeyZXHVTJZZCMLREU-UHFFFAOYSA-N
XLogP3.86
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.06
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene?
The IUPAC name of 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene (CID 4561708) is 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene is O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)ccc1Br.
What is the InChIKey of 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene?
The InChIKey is ZXHVTJZZCMLREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H.
What are the key properties of 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene?
1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene has a molecular weight of 466.06 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromo-3-nitrophenyl)sulfonyl-2-nitrobenzene is sourced from PubChem (CID 4561708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).