2-bromo-5-nitrobenzenesulfonyl chloride

C6H3BrClNO4S — CID 4738384

IUPAC2-bromo-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H3BrClNO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H
InChIKeyOGKGGBNPVRGQQN-UHFFFAOYSA-N
MW300.52 g/mol
LogP2.28
Rot. Bonds2

About 2-bromo-5-nitrobenzenesulfonyl chloride

2-bromo-5-nitrobenzenesulfonyl chloride (PubChem CID 4738384) has the molecular formula C6H3BrClNO4S and a molecular weight of 300.52 g/mol. Its IUPAC name is 2-bromo-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-nitrobenzenesulfonyl chloride
PubChem CID4738384
Molecular FormulaC6H3BrClNO4S
Molecular Weight300.52 g/mol
Exact Mass298.87
IUPAC Name2-bromo-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C6H3BrClNO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H
InChIKeyOGKGGBNPVRGQQN-UHFFFAOYSA-N
XLogP2.28
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-nitrobenzenesulfonyl chloride (CID 4738384) is 2-bromo-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-bromo-5-nitrobenzenesulfonyl chloride?
The InChIKey is OGKGGBNPVRGQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClNO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/h1-3H.
What are the key properties of 2-bromo-5-nitrobenzenesulfonyl chloride?
2-bromo-5-nitrobenzenesulfonyl chloride has a molecular weight of 300.52 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 4738384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).