4-bromo-3-cyanobenzenesulfonyl chloride

C7H3BrClNO2S — CID 86682482

IUPAC4-bromo-3-cyanobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C7H3BrClNO2S/c8-7-2-1-6(13(9,11)12)3-5(7)4-10/h1-3H
InChIKeyMGLJFSPMLDDGBJ-UHFFFAOYSA-N
MW280.53 g/mol
LogP2.25
Rot. Bonds1

About 4-bromo-3-cyanobenzenesulfonyl chloride

4-bromo-3-cyanobenzenesulfonyl chloride (PubChem CID 86682482) has the molecular formula C7H3BrClNO2S and a molecular weight of 280.53 g/mol. Its IUPAC name is 4-bromo-3-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-3-cyanobenzenesulfonyl chloride
PubChem CID86682482
Molecular FormulaC7H3BrClNO2S
Molecular Weight280.53 g/mol
Exact Mass278.88
IUPAC Name4-bromo-3-cyanobenzenesulfonyl chloride
SMILESN#Cc1cc(S(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C7H3BrClNO2S/c8-7-2-1-6(13(9,11)12)3-5(7)4-10/h1-3H
InChIKeyMGLJFSPMLDDGBJ-UHFFFAOYSA-N
XLogP2.25
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-cyanobenzenesulfonyl chloride?
The IUPAC name of 4-bromo-3-cyanobenzenesulfonyl chloride (CID 86682482) is 4-bromo-3-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-3-cyanobenzenesulfonyl chloride?
The canonical SMILES for 4-bromo-3-cyanobenzenesulfonyl chloride is N#Cc1cc(S(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 4-bromo-3-cyanobenzenesulfonyl chloride?
The InChIKey is MGLJFSPMLDDGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNO2S/c8-7-2-1-6(13(9,11)12)3-5(7)4-10/h1-3H.
What are the key properties of 4-bromo-3-cyanobenzenesulfonyl chloride?
4-bromo-3-cyanobenzenesulfonyl chloride has a molecular weight of 280.53 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 86682482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).