3,4-dibromo-5-nitrobenzenesulfonyl chloride

C6H2Br2ClNO4S — CID 172969305

IUPAC3,4-dibromo-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(Br)c1Br
InChIInChI=1S/C6H2Br2ClNO4S/c7-4-1-3(15(9,13)14)2-5(6(4)8)10(11)12/h1-2H
InChIKeyJNSXFVFARWQXIN-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.05
Rot. Bonds2

About 3,4-dibromo-5-nitrobenzenesulfonyl chloride

3,4-dibromo-5-nitrobenzenesulfonyl chloride (PubChem CID 172969305) has the molecular formula C6H2Br2ClNO4S and a molecular weight of 379.41 g/mol. Its IUPAC name is 3,4-dibromo-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name3,4-dibromo-5-nitrobenzenesulfonyl chloride
PubChem CID172969305
Molecular FormulaC6H2Br2ClNO4S
Molecular Weight379.41 g/mol
Exact Mass376.78
IUPAC Name3,4-dibromo-5-nitrobenzenesulfonyl chloride
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(Br)c1Br
InChIInChI=1S/C6H2Br2ClNO4S/c7-4-1-3(15(9,13)14)2-5(6(4)8)10(11)12/h1-2H
InChIKeyJNSXFVFARWQXIN-UHFFFAOYSA-N
XLogP3.05
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.05
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

4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
3-ethyl-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969391
3-chloro-4-cyano-5-nitrobenzenesulfonyl chloride
CID 131488589
3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 172969413
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
4-ethyl-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969659
4-(difluoromethyl)-3-iodo-5-nitrobenzenesulfonyl chloride
CID 172969530
3-(difluoromethyl)-4-methyl-5-nitrobenzenesulfonyl chloride
CID 172969298
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
4-bromo-2-fluoro-5-nitrobenzenesulfonyl chloride
CID 118845762

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 3,4-dibromo-5-nitrobenzenesulfonyl chloride (CID 172969305) is 3,4-dibromo-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 3,4-dibromo-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 3,4-dibromo-5-nitrobenzenesulfonyl chloride is O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(Br)c1Br.
What is the InChIKey of 3,4-dibromo-5-nitrobenzenesulfonyl chloride?
The InChIKey is JNSXFVFARWQXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br2ClNO4S/c7-4-1-3(15(9,13)14)2-5(6(4)8)10(11)12/h1-2H.
What are the key properties of 3,4-dibromo-5-nitrobenzenesulfonyl chloride?
3,4-dibromo-5-nitrobenzenesulfonyl chloride has a molecular weight of 379.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).