2-bromo-4-methylbenzenesulfonyl iodide

C7H6BrIO2S — CID 154434082

IUPAC2-bromo-4-methylbenzenesulfonyl iodide
SMILESCc1ccc(S(=O)(=O)I)c(Br)c1
InChIInChI=1S/C7H6BrIO2S/c1-5-2-3-7(6(8)4-5)12(9,10)11/h2-4H,1H3
InChIKeyLWYXAFLBLPQWNS-UHFFFAOYSA-N
MW361.00 g/mol
LogP2.88
Rot. Bonds1

About 2-bromo-4-methylbenzenesulfonyl iodide

2-bromo-4-methylbenzenesulfonyl iodide (PubChem CID 154434082) has the molecular formula C7H6BrIO2S and a molecular weight of 361.00 g/mol. Its IUPAC name is 2-bromo-4-methylbenzenesulfonyl iodide.

Molecular Properties

Compound Name2-bromo-4-methylbenzenesulfonyl iodide
PubChem CID154434082
Molecular FormulaC7H6BrIO2S
Molecular Weight361.00 g/mol
Exact Mass359.83
IUPAC Name2-bromo-4-methylbenzenesulfonyl iodide
SMILESCc1ccc(S(=O)(=O)I)c(Br)c1
InChIInChI=1S/C7H6BrIO2S/c1-5-2-3-7(6(8)4-5)12(9,10)11/h2-4H,1H3
InChIKeyLWYXAFLBLPQWNS-UHFFFAOYSA-N
XLogP2.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.00
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-bromo-4-methylbenzenesulfonyl iodide 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 2-bromo-4-methylbenzenesulfonyl iodide?
The IUPAC name of 2-bromo-4-methylbenzenesulfonyl iodide (CID 154434082) is 2-bromo-4-methylbenzenesulfonyl iodide.
What is the SMILES notation for 2-bromo-4-methylbenzenesulfonyl iodide?
The canonical SMILES for 2-bromo-4-methylbenzenesulfonyl iodide is Cc1ccc(S(=O)(=O)I)c(Br)c1.
What is the InChIKey of 2-bromo-4-methylbenzenesulfonyl iodide?
The InChIKey is LWYXAFLBLPQWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrIO2S/c1-5-2-3-7(6(8)4-5)12(9,10)11/h2-4H,1H3.
What are the key properties of 2-bromo-4-methylbenzenesulfonyl iodide?
2-bromo-4-methylbenzenesulfonyl iodide has a molecular weight of 361.00 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylbenzenesulfonyl iodide is sourced from PubChem (CID 154434082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).