3-bromo-2-chloro-4-methylbenzenesulfonyl iodide

C7H5BrClIO2S — CID 154405109

IUPAC3-bromo-2-chloro-4-methylbenzenesulfonyl iodide
SMILESCc1ccc(S(=O)(=O)I)c(Cl)c1Br
InChIInChI=1S/C7H5BrClIO2S/c1-4-2-3-5(13(10,11)12)7(9)6(4)8/h2-3H,1H3
InChIKeyARMCTDHQIRXZLV-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.53
Rot. Bonds1

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

3-bromo-2-chloro-4-methylbenzenesulfonyl iodide (PubChem CID 154405109) has the molecular formula C7H5BrClIO2S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-bromo-2-chloro-4-methylbenzenesulfonyl iodide.

Molecular Properties

Compound Name3-bromo-2-chloro-4-methylbenzenesulfonyl iodide
PubChem CID154405109
Molecular FormulaC7H5BrClIO2S
Molecular Weight395.44 g/mol
Exact Mass393.79
IUPAC Name3-bromo-2-chloro-4-methylbenzenesulfonyl iodide
SMILESCc1ccc(S(=O)(=O)I)c(Cl)c1Br
InChIInChI=1S/C7H5BrClIO2S/c1-4-2-3-5(13(10,11)12)7(9)6(4)8/h2-3H,1H3
InChIKeyARMCTDHQIRXZLV-UHFFFAOYSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-4-methylbenzene-1-sulfonyl chloride
CID 22465334
Trifluoromethyl 3-bromo-2-chloro-4-methylbenzenesulfonate
CID 159572734
1-Bromo-4-chloro-2-methyl-5-methylsulfonylbenzene
CID 10221442
3-Bromo-4-chloro-2-methylbenzenesulfonic acid
CID 154272990
3-Bromo-4-chloro-2-methylbenzenesulfonyl chloride
CID 171001871
3-Bromo-2-chloro-5-methylbenzenesulfonyl chloride
CID 50999474
5-Bromo-2-chloro-4-methylbenzenesulfonyl chloride
CID 125467972
3-Bromo-2-chloro-4-cyanobenzenesulfonyl chloride
CID 131028658
5-Bromo-2-chloro-4-methylbenzenesulfonamide
CID 131418544
3-Bromo-2-chloro-6-methylbenzenesulfonamide
CID 131538709
3-Bromo-2-chloro-4-methylbenzenesulfonyl chloride
CID 171001844
3-Bromo-2-chloro-6-methylbenzenesulfonyl chloride
CID 171001858

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-4-methylbenzenesulfonyl iodide?
The IUPAC name of 3-bromo-2-chloro-4-methylbenzenesulfonyl iodide (CID 154405109) is 3-bromo-2-chloro-4-methylbenzenesulfonyl iodide.
What is the SMILES notation for 3-bromo-2-chloro-4-methylbenzenesulfonyl iodide?
The canonical SMILES for 3-bromo-2-chloro-4-methylbenzenesulfonyl iodide is Cc1ccc(S(=O)(=O)I)c(Cl)c1Br.
What is the InChIKey of 3-bromo-2-chloro-4-methylbenzenesulfonyl iodide?
The InChIKey is ARMCTDHQIRXZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClIO2S/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 iodide?
3-bromo-2-chloro-4-methylbenzenesulfonyl iodide has a molecular weight of 395.44 g/mol, XLogP of 3.53, 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 iodide is sourced from PubChem (CID 154405109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).