3-bromo-2-cyano-5-formylbenzenesulfonyl chloride

C8H3BrClNO3S — CID 131515343

IUPAC3-bromo-2-cyano-5-formylbenzenesulfonyl chloride
SMILESN#Cc1c(Br)cc(C=O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H3BrClNO3S/c9-7-1-5(4-12)2-8(6(7)3-11)15(10,13)14/h1-2,4H
InChIKeyQYITYGFYQUEUHD-UHFFFAOYSA-N
MW308.54 g/mol
LogP2.06
Rot. Bonds2

About 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride

3-bromo-2-cyano-5-formylbenzenesulfonyl chloride (PubChem CID 131515343) has the molecular formula C8H3BrClNO3S and a molecular weight of 308.54 g/mol. Its IUPAC name is 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-bromo-2-cyano-5-formylbenzenesulfonyl chloride
PubChem CID131515343
Molecular FormulaC8H3BrClNO3S
Molecular Weight308.54 g/mol
Exact Mass306.87
IUPAC Name3-bromo-2-cyano-5-formylbenzenesulfonyl chloride
SMILESN#Cc1c(Br)cc(C=O)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H3BrClNO3S/c9-7-1-5(4-12)2-8(6(7)3-11)15(10,13)14/h1-2,4H
InChIKeyQYITYGFYQUEUHD-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 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride?
The IUPAC name of 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride (CID 131515343) is 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride.
What is the SMILES notation for 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride?
The canonical SMILES for 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride is N#Cc1c(Br)cc(C=O)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride?
The InChIKey is QYITYGFYQUEUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClNO3S/c9-7-1-5(4-12)2-8(6(7)3-11)15(10,13)14/h1-2,4H.
What are the key properties of 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride?
3-bromo-2-cyano-5-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 3-bromo-2-cyano-5-formylbenzenesulfonyl chloride is sourced from PubChem (CID 131515343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).