3-bromo-2-chloro-4-methylbenzenesulfonyl chloride

C7H5BrCl2O2S — CID 171001844

IUPAC3-bromo-2-chloro-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(Cl)c1Br
InChIInChI=1S/C7H5BrCl2O2S/c1-4-2-3-5(13(10,11)12)7(9)6(4)8/h2-3H,1H3
InChIKeyPBKOAOQMPIYCEH-UHFFFAOYSA-N
MW303.99 g/mol
LogP3.34
Rot. Bonds1

About 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride

3-bromo-2-chloro-4-methylbenzenesulfonyl chloride (PubChem CID 171001844) has the molecular formula C7H5BrCl2O2S and a molecular weight of 303.99 g/mol. Its IUPAC name is 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-chloro-4-methylbenzenesulfonyl chloride
PubChem CID171001844
Molecular FormulaC7H5BrCl2O2S
Molecular Weight303.99 g/mol
Exact Mass301.86
IUPAC Name3-bromo-2-chloro-4-methylbenzenesulfonyl chloride
SMILESCc1ccc(S(=O)(=O)Cl)c(Cl)c1Br
InChIInChI=1S/C7H5BrCl2O2S/c1-4-2-3-5(13(10,11)12)7(9)6(4)8/h2-3H,1H3
InChIKeyPBKOAOQMPIYCEH-UHFFFAOYSA-N
XLogP3.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.99
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride (CID 171001844) is 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)c(Cl)c1Br.
What is the InChIKey of 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride?
The InChIKey is PBKOAOQMPIYCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrCl2O2S/c1-4-2-3-5(13(10,11)12)7(9)6(4)8/h2-3H,1H3.
What are the key properties of 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride?
3-bromo-2-chloro-4-methylbenzenesulfonyl chloride has a molecular weight of 303.99 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 171001844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).