2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride

C8H4Br2ClNO2S — CID 131530939

IUPAC2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(CBr)ccc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C8H4Br2ClNO2S/c9-3-5-1-2-7(15(11,13)14)8(10)6(5)4-12/h1-2H,3H2
InChIKeyGOTXWPXTYOHQDF-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.14
Rot. Bonds2

About 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride

2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride (PubChem CID 131530939) has the molecular formula C8H4Br2ClNO2S and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride
PubChem CID131530939
Molecular FormulaC8H4Br2ClNO2S
Molecular Weight373.45 g/mol
Exact Mass370.80
IUPAC Name2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride
SMILESN#Cc1c(CBr)ccc(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C8H4Br2ClNO2S/c9-3-5-1-2-7(15(11,13)14)8(10)6(5)4-12/h1-2H,3H2
InChIKeyGOTXWPXTYOHQDF-UHFFFAOYSA-N
XLogP3.14
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride (CID 131530939) is 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride is N#Cc1c(CBr)ccc(S(=O)(=O)Cl)c1Br.
What is the InChIKey of 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride?
The InChIKey is GOTXWPXTYOHQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2ClNO2S/c9-3-5-1-2-7(15(11,13)14)8(10)6(5)4-12/h1-2H,3H2.
What are the key properties of 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride?
2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride has a molecular weight of 373.45 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(bromomethyl)-3-cyanobenzenesulfonyl chloride is sourced from PubChem (CID 131530939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).