2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole

C18H17NO4S — CID 47023809

IUPAC2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
SMILESCc1ccc(-c2nc(COc3ccc(S(C)(=O)=O)cc3)co2)cc1
InChIInChI=1S/C18H17NO4S/c1-13-3-5-14(6-4-13)18-19-15(12-23-18)11-22-16-7-9-17(10-8-16)24(2,20)21/h3-10,12H,11H2,1-2H3
InChIKeyLWIZMWSUNWYUQD-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.63
Rot. Bonds5

About 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole

2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole (PubChem CID 47023809) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
PubChem CID47023809
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
SMILESCc1ccc(-c2nc(COc3ccc(S(C)(=O)=O)cc3)co2)cc1
InChIInChI=1S/C18H17NO4S/c1-13-3-5-14(6-4-13)18-19-15(12-23-18)11-22-16-7-9-17(10-8-16)24(2,20)21/h3-10,12H,11H2,1-2H3
InChIKeyLWIZMWSUNWYUQD-UHFFFAOYSA-N
XLogP3.63
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole?
The IUPAC name of 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole (CID 47023809) is 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole?
The canonical SMILES for 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole is Cc1ccc(-c2nc(COc3ccc(S(C)(=O)=O)cc3)co2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole?
The InChIKey is LWIZMWSUNWYUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-13-3-5-14(6-4-13)18-19-15(12-23-18)11-22-16-7-9-17(10-8-16)24(2,20)21/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole?
2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole has a molecular weight of 343.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole is sourced from PubChem (CID 47023809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).