4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine

C13H12ClNO2S — CID 91652494

IUPAC4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine
SMILESO=S(=O)(Cc1ccncc1)Cc1cccc(Cl)c1
InChIInChI=1S/C13H12ClNO2S/c14-13-3-1-2-12(8-13)10-18(16,17)9-11-4-6-15-7-5-11/h1-8H,9-10H2
InChIKeyBQAOBTNPZHPEGX-UHFFFAOYSA-N
MW281.76 g/mol
LogP2.85
Rot. Bonds4

About 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine

4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine (PubChem CID 91652494) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine
PubChem CID91652494
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine
SMILESO=S(=O)(Cc1ccncc1)Cc1cccc(Cl)c1
InChIInChI=1S/C13H12ClNO2S/c14-13-3-1-2-12(8-13)10-18(16,17)9-11-4-6-15-7-5-11/h1-8H,9-10H2
InChIKeyBQAOBTNPZHPEGX-UHFFFAOYSA-N
XLogP2.85
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine?
The IUPAC name of 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine (CID 91652494) is 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine.
What is the SMILES notation for 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine?
The canonical SMILES for 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine is O=S(=O)(Cc1ccncc1)Cc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine?
The InChIKey is BQAOBTNPZHPEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c14-13-3-1-2-12(8-13)10-18(16,17)9-11-4-6-15-7-5-11/h1-8H,9-10H2.
What are the key properties of 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine?
4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine has a molecular weight of 281.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylsulfonylmethyl]pyridine is sourced from PubChem (CID 91652494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).