3-chloro-2-cyanobenzenesulfonyl bromide

C7H3BrClNO2S — CID 22438383

IUPAC3-chloro-2-cyanobenzenesulfonyl bromide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)Br
InChIInChI=1S/C7H3BrClNO2S/c8-13(11,12)7-3-1-2-6(9)5(7)4-10/h1-3H
InChIKeyNGSHRPXJVNIUSN-UHFFFAOYSA-N
MW280.53 g/mol
LogP2.30
Rot. Bonds1

About 3-chloro-2-cyanobenzenesulfonyl bromide

3-chloro-2-cyanobenzenesulfonyl bromide (PubChem CID 22438383) has the molecular formula C7H3BrClNO2S and a molecular weight of 280.53 g/mol. Its IUPAC name is 3-chloro-2-cyanobenzenesulfonyl bromide.

Molecular Properties

Compound Name3-chloro-2-cyanobenzenesulfonyl bromide
PubChem CID22438383
Molecular FormulaC7H3BrClNO2S
Molecular Weight280.53 g/mol
Exact Mass278.88
IUPAC Name3-chloro-2-cyanobenzenesulfonyl bromide
SMILESN#Cc1c(Cl)cccc1S(=O)(=O)Br
InChIInChI=1S/C7H3BrClNO2S/c8-13(11,12)7-3-1-2-6(9)5(7)4-10/h1-3H
InChIKeyNGSHRPXJVNIUSN-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-2-cyanobenzenesulfonyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyanobenzenesulfonyl bromide?
The IUPAC name of 3-chloro-2-cyanobenzenesulfonyl bromide (CID 22438383) is 3-chloro-2-cyanobenzenesulfonyl bromide.
What is the SMILES notation for 3-chloro-2-cyanobenzenesulfonyl bromide?
The canonical SMILES for 3-chloro-2-cyanobenzenesulfonyl bromide is N#Cc1c(Cl)cccc1S(=O)(=O)Br.
What is the InChIKey of 3-chloro-2-cyanobenzenesulfonyl bromide?
The InChIKey is NGSHRPXJVNIUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClNO2S/c8-13(11,12)7-3-1-2-6(9)5(7)4-10/h1-3H.
What are the key properties of 3-chloro-2-cyanobenzenesulfonyl bromide?
3-chloro-2-cyanobenzenesulfonyl bromide has a molecular weight of 280.53 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyanobenzenesulfonyl bromide is sourced from PubChem (CID 22438383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).