6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride

C6H2BrCl2NO4S — CID 172969836

IUPAC6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(Br)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C6H2BrCl2NO4S/c7-3-1-2-4(10(11)12)5(8)6(3)15(9,13)14/h1-2H
InChIKeyMLCITKWMVAXURP-UHFFFAOYSA-N
MW334.96 g/mol
LogP2.94
Rot. Bonds2

About 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride

6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride (PubChem CID 172969836) has the molecular formula C6H2BrCl2NO4S and a molecular weight of 334.96 g/mol. Its IUPAC name is 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
PubChem CID172969836
Molecular FormulaC6H2BrCl2NO4S
Molecular Weight334.96 g/mol
Exact Mass332.83
IUPAC Name6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1ccc(Br)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C6H2BrCl2NO4S/c7-3-1-2-4(10(11)12)5(8)6(3)15(9,13)14/h1-2H
InChIKeyMLCITKWMVAXURP-UHFFFAOYSA-N
XLogP2.94
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.96
LogP ≤ 52.94
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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Related Compounds

potassium 2-chloro-3,6-dinitrobenzenesulfonate
CID 101305531
2-bromo-3-fluoro-6-nitrobenzenesulfonyl chloride
CID 171029859
1-bromo-2-chloro-3-nitrobenzene
CID 22736053
2-bromo-3-nitro-6-(trifluoromethyl)benzenesulfonyl chloride
CID 171000383
2-bromo-6-(difluoromethyl)-3-nitrobenzenesulfonyl chloride
CID 172969002
2-bromo-4-nitropyridine-3-sulfonyl chloride
CID 130935800
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
6-chloro-2-cyano-3-nitrobenzenesulfonyl chloride
CID 131489420
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
CID 131469695
6-formyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 172969877

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride (CID 172969836) is 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride?
The InChIKey is MLCITKWMVAXURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrCl2NO4S/c7-3-1-2-4(10(11)12)5(8)6(3)15(9,13)14/h1-2H.
What are the key properties of 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride?
6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride has a molecular weight of 334.96 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-chloro-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).