3-bromo-2-methylbenzenesulfonyl chloride

C7H6BrClO2S — CID 44631001

IUPAC3-bromo-2-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cccc1S(=O)(=O)Cl
InChIInChI=1S/C7H6BrClO2S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4H,1H3
InChIKeyLJQINJOCKBNGAJ-UHFFFAOYSA-N
MW269.55 g/mol
LogP2.69
Rot. Bonds1

About 3-bromo-2-methylbenzenesulfonyl chloride

3-bromo-2-methylbenzenesulfonyl chloride (PubChem CID 44631001) has the molecular formula C7H6BrClO2S and a molecular weight of 269.55 g/mol. Its IUPAC name is 3-bromo-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-methylbenzenesulfonyl chloride
PubChem CID44631001
Molecular FormulaC7H6BrClO2S
Molecular Weight269.55 g/mol
Exact Mass267.90
IUPAC Name3-bromo-2-methylbenzenesulfonyl chloride
SMILESCc1c(Br)cccc1S(=O)(=O)Cl
InChIInChI=1S/C7H6BrClO2S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4H,1H3
InChIKeyLJQINJOCKBNGAJ-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.55
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-methylbenzenesulfonyl chloride (CID 44631001) is 3-bromo-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-methylbenzenesulfonyl chloride is Cc1c(Br)cccc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-2-methylbenzenesulfonyl chloride?
The InChIKey is LJQINJOCKBNGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClO2S/c1-5-6(8)3-2-4-7(5)12(9,10)11/h2-4H,1H3.
What are the key properties of 3-bromo-2-methylbenzenesulfonyl chloride?
3-bromo-2-methylbenzenesulfonyl chloride has a molecular weight of 269.55 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 44631001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).