5-bromo-2,4-dimethylbenzenesulfonyl chloride

C8H8BrClO2S — CID 50876031

IUPAC5-bromo-2,4-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C8H8BrClO2S/c1-5-3-6(2)8(4-7(5)9)13(10,11)12/h3-4H,1-2H3
InChIKeyPVNIDZKWTRPCOG-UHFFFAOYSA-N
MW283.57 g/mol
LogP2.99
Rot. Bonds1

About 5-bromo-2,4-dimethylbenzenesulfonyl chloride

5-bromo-2,4-dimethylbenzenesulfonyl chloride (PubChem CID 50876031) has the molecular formula C8H8BrClO2S and a molecular weight of 283.57 g/mol. Its IUPAC name is 5-bromo-2,4-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2,4-dimethylbenzenesulfonyl chloride
PubChem CID50876031
Molecular FormulaC8H8BrClO2S
Molecular Weight283.57 g/mol
Exact Mass281.91
IUPAC Name5-bromo-2,4-dimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C8H8BrClO2S/c1-5-3-6(2)8(4-7(5)9)13(10,11)12/h3-4H,1-2H3
InChIKeyPVNIDZKWTRPCOG-UHFFFAOYSA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.57
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-dimethylbenzenesulfonyl chloride?
The IUPAC name of 5-bromo-2,4-dimethylbenzenesulfonyl chloride (CID 50876031) is 5-bromo-2,4-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2,4-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2,4-dimethylbenzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 5-bromo-2,4-dimethylbenzenesulfonyl chloride?
The InChIKey is PVNIDZKWTRPCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO2S/c1-5-3-6(2)8(4-7(5)9)13(10,11)12/h3-4H,1-2H3.
What are the key properties of 5-bromo-2,4-dimethylbenzenesulfonyl chloride?
5-bromo-2,4-dimethylbenzenesulfonyl chloride has a molecular weight of 283.57 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 50876031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).