4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide

C7H4BrClIN3O2S — CID 154444287

IUPAC4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide
SMILES[N-]=[N+]=NCc1ccc(S(=O)(=O)I)c(Br)c1Cl
InChIInChI=1S/C7H4BrClIN3O2S/c8-6-5(16(10,14)15)2-1-4(7(6)9)3-12-13-11/h1-2H,3H2
InChIKeyKBCSAXSIGOQARM-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.04
Rot. Bonds3

About 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide

4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide (PubChem CID 154444287) has the molecular formula C7H4BrClIN3O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide.

Molecular Properties

Compound Name4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide
PubChem CID154444287
Molecular FormulaC7H4BrClIN3O2S
Molecular Weight436.46 g/mol
Exact Mass434.79
IUPAC Name4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide
SMILES[N-]=[N+]=NCc1ccc(S(=O)(=O)I)c(Br)c1Cl
InChIInChI=1S/C7H4BrClIN3O2S/c8-6-5(16(10,14)15)2-1-4(7(6)9)3-12-13-11/h1-2H,3H2
InChIKeyKBCSAXSIGOQARM-UHFFFAOYSA-N
XLogP4.04
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide?
The IUPAC name of 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide (CID 154444287) is 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide.
What is the SMILES notation for 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide?
The canonical SMILES for 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide is [N-]=[N+]=NCc1ccc(S(=O)(=O)I)c(Br)c1Cl.
What is the InChIKey of 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide?
The InChIKey is KBCSAXSIGOQARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClIN3O2S/c8-6-5(16(10,14)15)2-1-4(7(6)9)3-12-13-11/h1-2H,3H2.
What are the key properties of 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide?
4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide has a molecular weight of 436.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-2-bromo-3-chlorobenzenesulfonyl iodide is sourced from PubChem (CID 154444287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).