2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride

C7H2BrClN2O4S — CID 131623946

IUPAC2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C7H2BrClN2O4S/c8-6-5(16(9,14)15)2-1-4(3-10)7(6)11(12)13/h1-2H
InChIKeyJMNWUWWXKJPVAH-UHFFFAOYSA-N
MW325.53 g/mol
LogP2.16
Rot. Bonds2

About 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride

2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride (PubChem CID 131623946) has the molecular formula C7H2BrClN2O4S and a molecular weight of 325.53 g/mol. Its IUPAC name is 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
PubChem CID131623946
Molecular FormulaC7H2BrClN2O4S
Molecular Weight325.53 g/mol
Exact Mass323.86
IUPAC Name2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C7H2BrClN2O4S/c8-6-5(16(9,14)15)2-1-4(3-10)7(6)11(12)13/h1-2H
InChIKeyJMNWUWWXKJPVAH-UHFFFAOYSA-N
XLogP2.16
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-bromo-4-cyano-3-(trifluoromethyl)benzenesulfonyl chloride
CID 131414583
2-cyano-4-methyl-3-nitrobenzenesulfonyl chloride
CID 131531171
3-cyano-5-hydroxy-2-nitrobenzenesulfonyl chloride
CID 131319374
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
3-bromo-4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride
CID 131414611
2-bromo-3-methyl-4-nitrobenzenesulfonyl chloride
CID 131469695
2-cyano-3-nitro-4-(trifluoromethyl)benzenesulfonyl chloride
CID 172969060
4-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 118828721
4-bromo-3-fluoro-2-nitrobenzonitrile
CID 131054278
3-bromo-2-nitrobenzenesulfonyl chloride
CID 99771083
5-(aminomethyl)-3-cyano-2-nitrobenzenesulfonyl chloride
CID 131301318
3-bromo-2-methyl-4-nitrobenzenesulfonyl chloride
CID 131469700

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride (CID 131623946) is 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride is N#Cc1ccc(S(=O)(=O)Cl)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride?
The InChIKey is JMNWUWWXKJPVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrClN2O4S/c8-6-5(16(9,14)15)2-1-4(3-10)7(6)11(12)13/h1-2H.
What are the key properties of 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride?
2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride has a molecular weight of 325.53 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-cyano-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 131623946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).