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5-(m-Chlorobenzylsulfinyl)-2-pyridinecarboxylic acid methyl ester

HCID 53772802
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
COC(=O)c1ccc(S(=O)Cc2cccc(Cl)c2)cn1
InChIKey
DPUWYHYJLJXSAV-UHFFFAOYSA-N
Molecular formula
C14H12ClNO3S
Average molar mass
309.8 g/mol

Names & identifiers

Preferred name
5-(m-Chlorobenzylsulfinyl)-2-pyridinecarboxylic acid methyl ester
IUPAC
methyl 5-[(3-chlorophenyl)methylsulfinyl]pyridine-2-carboxylate

Names & synonyms

SCHEMBL11669948DPUWYHYJLJXSAV-UHFFFAOYSA-N5-(m-chlorobenzylsulfinyl)-2-pyridinecarboxylic acid methyl ester

Database identifiers

PubChem CID
53772802

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
75.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
5
Heavy atoms
20
Formal charge
0
Complexity
366

Related reactions

5 records
New reaction record
HRID 259245 reaction equation
HRID 259245As productuspto-grants-1977_07
HRID 259248 reaction equation
HRID 259248As reactantuspto-grants-1977_07
HRID 1118495 reaction equation
HRID 1118495As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 1127386 reaction equation
HRID 1127386As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 2138669 reaction equation
HRID 2138669As reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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