5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

C30H22F3NO3S — CID 71712981

IUPAC5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)C(c2ccccc2)c2oc(-c3cccc(C(F)(F)F)c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C30H22F3NO3S/c1-20-15-17-25(18-16-20)38(35,36)28(22-11-6-3-7-12-22)27-26(21-9-4-2-5-10-21)34-29(37-27)23-13-8-14-24(19-23)30(31,32)33/h2-19,28H,1H3
InChIKeyBZEFIMXIFJOPMW-UHFFFAOYSA-N
MW533.57 g/mol
LogP7.90
Rot. Bonds6

About 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole

5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 71712981) has the molecular formula C30H22F3NO3S and a molecular weight of 533.57 g/mol. Its IUPAC name is 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID71712981
Molecular FormulaC30H22F3NO3S
Molecular Weight533.57 g/mol
Exact Mass533.13
IUPAC Name5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)C(c2ccccc2)c2oc(-c3cccc(C(F)(F)F)c3)nc2-c2ccccc2)cc1
InChIInChI=1S/C30H22F3NO3S/c1-20-15-17-25(18-16-20)38(35,36)28(22-11-6-3-7-12-22)27-26(21-9-4-2-5-10-21)34-29(37-27)23-13-8-14-24(19-23)30(31,32)33/h2-19,28H,1H3
InChIKeyBZEFIMXIFJOPMW-UHFFFAOYSA-N
XLogP7.90
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.57
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole (CID 71712981) is 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole is Cc1ccc(S(=O)(=O)C(c2ccccc2)c2oc(-c3cccc(C(F)(F)F)c3)nc2-c2ccccc2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is BZEFIMXIFJOPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3NO3S/c1-20-15-17-25(18-16-20)38(35,36)28(22-11-6-3-7-12-22)27-26(21-9-4-2-5-10-21)34-29(37-27)23-13-8-14-24(19-23)30(31,32)33/h2-19,28H,1H3.
What are the key properties of 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole?
5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 533.57 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)sulfonyl-phenylmethyl]-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 71712981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).