2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine

C18H17NO3S — CID 141121811

IUPAC2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine
SMILESCS(=O)(=O)c1ccc(OC2=CCC(c3ccccn3)C=C2)cc1
InChIInChI=1S/C18H17NO3S/c1-23(20,21)17-11-9-16(10-12-17)22-15-7-5-14(6-8-15)18-4-2-3-13-19-18/h2-5,7-14H,6H2,1H3
InChIKeyJCEFDEXGJIKVML-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.49
Rot. Bonds4

About 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine

2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine (PubChem CID 141121811) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine.

Molecular Properties

Compound Name2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine
PubChem CID141121811
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine
SMILESCS(=O)(=O)c1ccc(OC2=CCC(c3ccccn3)C=C2)cc1
InChIInChI=1S/C18H17NO3S/c1-23(20,21)17-11-9-16(10-12-17)22-15-7-5-14(6-8-15)18-4-2-3-13-19-18/h2-5,7-14H,6H2,1H3
InChIKeyJCEFDEXGJIKVML-UHFFFAOYSA-N
XLogP3.49
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine?
The IUPAC name of 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine (CID 141121811) is 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine.
What is the SMILES notation for 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine?
The canonical SMILES for 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine is CS(=O)(=O)c1ccc(OC2=CCC(c3ccccn3)C=C2)cc1.
What is the InChIKey of 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine?
The InChIKey is JCEFDEXGJIKVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-23(20,21)17-11-9-16(10-12-17)22-15-7-5-14(6-8-15)18-4-2-3-13-19-18/h2-5,7-14H,6H2,1H3.
What are the key properties of 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine?
2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine has a molecular weight of 327.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfonylphenoxy)cyclohexa-2,4-dien-1-yl]pyridine is sourced from PubChem (CID 141121811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).