2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine

C13H12ClNO2S — CID 511949

IUPAC2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(Cc2ccc(Cl)cc2)nc1
InChIInChI=1S/C13H12ClNO2S/c1-18(16,17)13-7-6-12(15-9-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3
InChIKeyIRVHSLIYSDONPL-UHFFFAOYSA-N
MW281.76 g/mol
LogP2.73
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine

2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine (PubChem CID 511949) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine
PubChem CID511949
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(Cc2ccc(Cl)cc2)nc1
InChIInChI=1S/C13H12ClNO2S/c1-18(16,17)13-7-6-12(15-9-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3
InChIKeyIRVHSLIYSDONPL-UHFFFAOYSA-N
XLogP2.73
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine (CID 511949) is 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(Cc2ccc(Cl)cc2)nc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine?
The InChIKey is IRVHSLIYSDONPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-18(16,17)13-7-6-12(15-9-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine?
2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine has a molecular weight of 281.76 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-methylsulfonylpyridine is sourced from PubChem (CID 511949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).