4-bromo-2,5-dimethylbenzenesulfonyl chloride

C8H8BrClO2S — CID 50876027

IUPAC4-bromo-2,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1Br
InChIInChI=1S/C8H8BrClO2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3
InChIKeyNTZAPNSSTHUFND-UHFFFAOYSA-N
MW283.57 g/mol
LogP2.99
Rot. Bonds1

About 4-bromo-2,5-dimethylbenzenesulfonyl chloride

4-bromo-2,5-dimethylbenzenesulfonyl chloride (PubChem CID 50876027) has the molecular formula C8H8BrClO2S and a molecular weight of 283.57 g/mol. Its IUPAC name is 4-bromo-2,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2,5-dimethylbenzenesulfonyl chloride
PubChem CID50876027
Molecular FormulaC8H8BrClO2S
Molecular Weight283.57 g/mol
Exact Mass281.91
IUPAC Name4-bromo-2,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1Br
InChIInChI=1S/C8H8BrClO2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3
InChIKeyNTZAPNSSTHUFND-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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Related Compounds

4-Bromo-3-methylbenzene-1-sulfonyl chloride
CID 2737503
4-Bromo-2-methylbenzenesulfonyl chloride
CID 2781338
4-Bromo-3-methylbenzenesulfonamide
CID 2737409
4-Bromo-2,6-dimethylbenzenesulfonyl chloride
CID 2737468
4-Bromo-2-ethylbenzenesulfonyl chloride
CID 2737536
4-Bromo-2,3,5,6-tetramethylbenzenesulfonyl chloride
CID 13950732
4-Bromo-2,3-dimethylbenzene-1-sulfonamide
CID 21938548
4-Bromo-2,3-dimethylbenzene-1-sulfonyl chloride
CID 22889238
3-Bromo-5-methylbenzenesulfonyl chloride
CID 24728161
3-Bromo-2-methylbenzene-1-sulfonyl chloride
CID 44631001
4-Bromo-5-fluoro-2-methylbenzene-1-sulfonyl chloride
CID 50997996
2-Bromo-3-methylbenzene-1-sulfonyl chloride
CID 50999485

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-bromo-2,5-dimethylbenzenesulfonyl chloride (CID 50876027) is 4-bromo-2,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2,5-dimethylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(C)cc1Br.
What is the InChIKey of 4-bromo-2,5-dimethylbenzenesulfonyl chloride?
The InChIKey is NTZAPNSSTHUFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO2S/c1-5-4-8(13(10,11)12)6(2)3-7(5)9/h3-4H,1-2H3.
What are the key properties of 4-bromo-2,5-dimethylbenzenesulfonyl chloride?
4-bromo-2,5-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 4-bromo-2,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 50876027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).