Basic information
- Standard SMILES
CS(=O)(=O)c1cccc(C#Cc2cccc(C(=O)O)n2)c1- InChIKey
KJNPNQYXPLROCD-UHFFFAOYSA-N- Molecular formula
- C15H11NO4S
- Average molar mass
- 301.3 g/mol
- Monoisotopic mass
- 301.04087901
Names & identifiers
- Preferred name
- 6-(3-Methanesulfonyl-phenylethynyl)-pyridine-2-carboxylic acid
- IUPAC
- 6-[2-(3-methylsulfonylphenyl)ethynyl]pyridine-2-carboxylic acid
Names & synonyms
SCHEMBL1202893KJNPNQYXPLROCD-UHFFFAOYSA-N6-(3-methanesulfonyl-phenylethynyl)-pyridine-2-carboxylic acid
Database identifiers
- PubChem CID
- 66940666
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 551
Related reactions
4 records
Compound notes
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