3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride

C7H2BrCl2NO2S — CID 130980944

IUPAC3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(Cl)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H2BrCl2NO2S/c8-6-1-4(14(10,12)13)2-7(9)5(6)3-11/h1-2H
InChIKeyJTMGUQGDEFFLND-UHFFFAOYSA-N
MW314.98 g/mol
LogP2.90
Rot. Bonds1

About 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride

3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride (PubChem CID 130980944) has the molecular formula C7H2BrCl2NO2S and a molecular weight of 314.98 g/mol. Its IUPAC name is 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride
PubChem CID130980944
Molecular FormulaC7H2BrCl2NO2S
Molecular Weight314.98 g/mol
Exact Mass312.84
IUPAC Name3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(Cl)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C7H2BrCl2NO2S/c8-6-1-4(14(10,12)13)2-7(9)5(6)3-11/h1-2H
InChIKeyJTMGUQGDEFFLND-UHFFFAOYSA-N
XLogP2.90
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.98
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Bromo-5-chloro-4-methylbenzenesulfonic acid
CID 54235186
3-Bromo-5-chloro-4-methylbenzenesulfonyl chloride
CID 170565395
4-Bromo-2-chloro-3-cyanobenzenesulfonyl chloride
CID 91800298
4-Bromo-3-chloro-5-cyanobenzenesulfonyl chloride
CID 118827415
2-Bromo-5-chloro-3-cyanobenzene-1-sulfonyl chloride
CID 130777781
3-Bromo-5-chloro-2-cyanobenzenesulfonyl chloride
CID 130837661
2-Bromo-4-chloro-3-cyanobenzenesulfonyl chloride
CID 130864792
5-Bromo-3-chloro-2-cyanobenzenesulfonyl chloride
CID 130971393
3-Bromo-2-chloro-4-cyanobenzenesulfonyl chloride
CID 131028658
2-Bromo-3-chloro-4-cyanobenzenesulfonyl chloride
CID 131050703
5-Bromo-2-chloro-4-cyanobenzenesulfonyl chloride
CID 131054325
2-Bromo-5-chloro-4-cyanobenzenesulfonyl chloride
CID 131118684

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride?
The IUPAC name of 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride (CID 130980944) is 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride is N#Cc1c(Cl)cc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride?
The InChIKey is JTMGUQGDEFFLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrCl2NO2S/c8-6-1-4(14(10,12)13)2-7(9)5(6)3-11/h1-2H.
What are the key properties of 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride?
3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride has a molecular weight of 314.98 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-4-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 130980944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).