2-bromo-4-iodo-5-methylbenzenesulfonyl chloride

C7H5BrClIO2S — CID 171000930

IUPAC2-bromo-4-iodo-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(Br)cc1I
InChIInChI=1S/C7H5BrClIO2S/c1-4-2-7(13(9,11)12)5(8)3-6(4)10/h2-3H,1H3
InChIKeyFIIAFQXEWUHBOO-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.29
Rot. Bonds1

About 2-bromo-4-iodo-5-methylbenzenesulfonyl chloride

2-bromo-4-iodo-5-methylbenzenesulfonyl chloride (PubChem CID 171000930) has the molecular formula C7H5BrClIO2S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-bromo-4-iodo-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-iodo-5-methylbenzenesulfonyl chloride
PubChem CID171000930
Molecular FormulaC7H5BrClIO2S
Molecular Weight395.44 g/mol
Exact Mass393.79
IUPAC Name2-bromo-4-iodo-5-methylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(Br)cc1I
InChIInChI=1S/C7H5BrClIO2S/c1-4-2-7(13(9,11)12)5(8)3-6(4)10/h2-3H,1H3
InChIKeyFIIAFQXEWUHBOO-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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-bromo-4-iodo-5-methylbenzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-iodo-5-methylbenzenesulfonyl chloride (CID 171000930) is 2-bromo-4-iodo-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-iodo-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-iodo-5-methylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(Br)cc1I.
What is the InChIKey of 2-bromo-4-iodo-5-methylbenzenesulfonyl chloride?
The InChIKey is FIIAFQXEWUHBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClIO2S/c1-4-2-7(13(9,11)12)5(8)3-6(4)10/h2-3H,1H3.
What are the key properties of 2-bromo-4-iodo-5-methylbenzenesulfonyl chloride?
2-bromo-4-iodo-5-methylbenzenesulfonyl chloride has a molecular weight of 395.44 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-iodo-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 171000930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).