2-iodo-4-methylbenzenesulfonyl bromide

C7H6BrIO2S — CID 154410299

IUPAC2-iodo-4-methylbenzenesulfonyl bromide
SMILESCc1ccc(S(=O)(=O)Br)c(I)c1
InChIInChI=1S/C7H6BrIO2S/c1-5-2-3-7(6(9)4-5)12(8,10)11/h2-4H,1H3
InChIKeyOAAOYPJOWVHBDX-UHFFFAOYSA-N
MW361.00 g/mol
LogP2.68
Rot. Bonds1

About 2-iodo-4-methylbenzenesulfonyl bromide

2-iodo-4-methylbenzenesulfonyl bromide (PubChem CID 154410299) has the molecular formula C7H6BrIO2S and a molecular weight of 361.00 g/mol. Its IUPAC name is 2-iodo-4-methylbenzenesulfonyl bromide.

Molecular Properties

Compound Name2-iodo-4-methylbenzenesulfonyl bromide
PubChem CID154410299
Molecular FormulaC7H6BrIO2S
Molecular Weight361.00 g/mol
Exact Mass359.83
IUPAC Name2-iodo-4-methylbenzenesulfonyl bromide
SMILESCc1ccc(S(=O)(=O)Br)c(I)c1
InChIInChI=1S/C7H6BrIO2S/c1-5-2-3-7(6(9)4-5)12(8,10)11/h2-4H,1H3
InChIKeyOAAOYPJOWVHBDX-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-methylbenzenesulfonyl bromide?
The IUPAC name of 2-iodo-4-methylbenzenesulfonyl bromide (CID 154410299) is 2-iodo-4-methylbenzenesulfonyl bromide.
What is the SMILES notation for 2-iodo-4-methylbenzenesulfonyl bromide?
The canonical SMILES for 2-iodo-4-methylbenzenesulfonyl bromide is Cc1ccc(S(=O)(=O)Br)c(I)c1.
What is the InChIKey of 2-iodo-4-methylbenzenesulfonyl bromide?
The InChIKey is OAAOYPJOWVHBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrIO2S/c1-5-2-3-7(6(9)4-5)12(8,10)11/h2-4H,1H3.
What are the key properties of 2-iodo-4-methylbenzenesulfonyl bromide?
2-iodo-4-methylbenzenesulfonyl bromide has a molecular weight of 361.00 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-methylbenzenesulfonyl bromide is sourced from PubChem (CID 154410299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).