2-bromo-6-cyano-3-formylbenzenesulfonyl chloride

C8H3BrClNO3S — CID 131417536

IUPAC2-bromo-6-cyano-3-formylbenzenesulfonyl chloride
SMILESN#Cc1ccc(C=O)c(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C8H3BrClNO3S/c9-7-6(4-12)2-1-5(3-11)8(7)15(10,13)14/h1-2,4H
InChIKeyBZWFINKJNRSCGY-UHFFFAOYSA-N
MW308.54 g/mol
LogP2.06
Rot. Bonds2

About 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride

2-bromo-6-cyano-3-formylbenzenesulfonyl chloride (PubChem CID 131417536) has the molecular formula C8H3BrClNO3S and a molecular weight of 308.54 g/mol. Its IUPAC name is 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-6-cyano-3-formylbenzenesulfonyl chloride
PubChem CID131417536
Molecular FormulaC8H3BrClNO3S
Molecular Weight308.54 g/mol
Exact Mass306.87
IUPAC Name2-bromo-6-cyano-3-formylbenzenesulfonyl chloride
SMILESN#Cc1ccc(C=O)c(Br)c1S(=O)(=O)Cl
InChIInChI=1S/C8H3BrClNO3S/c9-7-6(4-12)2-1-5(3-11)8(7)15(10,13)14/h1-2,4H
InChIKeyBZWFINKJNRSCGY-UHFFFAOYSA-N
XLogP2.06
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride?
The IUPAC name of 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride (CID 131417536) is 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride is N#Cc1ccc(C=O)c(Br)c1S(=O)(=O)Cl.
What is the InChIKey of 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride?
The InChIKey is BZWFINKJNRSCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClNO3S/c9-7-6(4-12)2-1-5(3-11)8(7)15(10,13)14/h1-2,4H.
What are the key properties of 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride?
2-bromo-6-cyano-3-formylbenzenesulfonyl chloride has a molecular weight of 308.54 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-cyano-3-formylbenzenesulfonyl chloride is sourced from PubChem (CID 131417536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).