3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride

C8H4Br2ClNO2S — CID 131390110

IUPAC3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(Br)c1CBr
InChIInChI=1S/C8H4Br2ClNO2S/c9-3-7-5(4-12)1-6(2-8(7)10)15(11,13)14/h1-2H,3H2
InChIKeyCWEFSNLJOZUCMC-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.14
Rot. Bonds2

About 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride

3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride (PubChem CID 131390110) has the molecular formula C8H4Br2ClNO2S and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
PubChem CID131390110
Molecular FormulaC8H4Br2ClNO2S
Molecular Weight373.45 g/mol
Exact Mass370.80
IUPAC Name3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)cc(Br)c1CBr
InChIInChI=1S/C8H4Br2ClNO2S/c9-3-7-5(4-12)1-6(2-8(7)10)15(11,13)14/h1-2H,3H2
InChIKeyCWEFSNLJOZUCMC-UHFFFAOYSA-N
XLogP3.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-cyano-4-methylbenzenesulfonyl chloride
CID 130965739
3-(aminomethyl)-4-bromo-5-cyanobenzenesulfonyl chloride
CID 131497393
4-bromo-3-cyano-5-(hydroxymethyl)benzenesulfonyl chloride
CID 118845008
4-(aminomethyl)-3-cyano-5-fluorobenzenesulfonyl chloride
CID 131477144
3-bromo-5-cyano-4-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 131616679
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
2-(bromomethyl)-5-cyano-3-sulfanylbenzenesulfonyl chloride
CID 131624204
3-cyano-4-methyl-5-(trifluoromethyl)benzenesulfonyl chloride
CID 131253709
3-cyano-4-fluoro-5-nitrobenzenesulfonyl chloride
CID 131322149
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
4-bromo-2-cyano-5-methylbenzenesulfonyl chloride
CID 118844502
4-bromo-2-cyano-5-hydroxybenzenesulfonyl chloride
CID 118845241

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride?
The IUPAC name of 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride (CID 131390110) is 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)cc(Br)c1CBr.
What is the InChIKey of 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride?
The InChIKey is CWEFSNLJOZUCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2ClNO2S/c9-3-7-5(4-12)1-6(2-8(7)10)15(11,13)14/h1-2H,3H2.
What are the key properties of 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride?
3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride has a molecular weight of 373.45 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(bromomethyl)-5-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 131390110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).