[(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium

C21H21Cl2F3NO3S+ — CID 143608240

About [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium

[(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium (PubChem CID 143608240) has the molecular formula C21H21Cl2F3NO3S+ and a molecular weight of 495.37 g/mol. Its IUPAC name is [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium.

Molecular Properties

• Compound Name: [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium
• PubChem CID: 143608240
• Molecular Formula: C21H21Cl2F3NO3S+
• Molecular Weight: 495.37 g/mol
• Exact Mass: 494.06
• IUPAC Name: [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium
• SMILES: CO[C@]1(C(F)(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)C1[S+](O)c1ccc(C)cc1
• InChI: InChI=1S/C21H21Cl2F3NO3S/c1-10-6-8-14(9-7-10)31(28)19-18(27-30-20(19,29-5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19,28H,1-5H3/q+1/t19?,20-,31?/m0/s1
• InChIKey: GRLJCZKYPMQXAQ-WEXHFTECSA-N
• XLogP: 6.39
• TPSA: 51.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.37
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium?

The IUPAC name of [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium (CID 143608240) is [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium.

What is the SMILES notation for [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium?

The canonical SMILES for [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium is CO[C@]1(C(F)(F)F)ON=C(c2c(C)c(Cl)c(C)c(Cl)c2C)C1[S+](O)c1ccc(C)cc1.

What is the InChIKey of [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium?

The InChIKey is GRLJCZKYPMQXAQ-WEXHFTECSA-N. The full InChI is InChI=1S/C21H21Cl2F3NO3S/c1-10-6-8-14(9-7-10)31(28)19-18(27-30-20(19,29-5)21(24,25)26)15-11(2)16(22)13(4)17(23)12(15)3/h6-9,19,28H,1-5H3/q+1/t19?,20-,31?/m0/s1.

What are the key properties of [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium?

[(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium has a molecular weight of 495.37 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-3-(3,5-dichloro-2,4,6-trimethylphenyl)-5-methoxy-5-(trifluoromethyl)-4H-1,2-oxazol-4-yl]-hydroxy-(4-methylphenyl)sulfanium is sourced from PubChem (CID 143608240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).