4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole

C17H14F3NO3S — CID 70027065

IUPAC4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)C2N=COC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3NO3S/c1-11-5-7-14(8-6-11)25(22,23)16-15(24-10-21-16)12-3-2-4-13(9-12)17(18,19)20/h2-10,15-16H,1H3
InChIKeyKKYJKDQLOYVWTG-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.91
Rot. Bonds3

About 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole

4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 70027065) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID70027065
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC Name4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)C2N=COC2c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3NO3S/c1-11-5-7-14(8-6-11)25(22,23)16-15(24-10-21-16)12-3-2-4-13(9-12)17(18,19)20/h2-10,15-16H,1H3
InChIKeyKKYJKDQLOYVWTG-UHFFFAOYSA-N
XLogP3.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 70027065) is 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is Cc1ccc(S(=O)(=O)C2N=COC2c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is KKYJKDQLOYVWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c1-11-5-7-14(8-6-11)25(22,23)16-15(24-10-21-16)12-3-2-4-13(9-12)17(18,19)20/h2-10,15-16H,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole?
4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 369.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 70027065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).