[5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium

C18H19FNO3S+ — CID 143608207

IUPAC[5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium
SMILESCO[S+](c1ccc(C)cc1)C1C(c2ccccc2)=NOC1(O)CF
InChIInChI=1S/C18H19FNO3S/c1-13-8-10-15(11-9-13)24(22-2)17-16(14-6-4-3-5-7-14)20-23-18(17,21)12-19/h3-11,17,21H,12H2,1-2H3/q+1
InChIKeyIOTYGEZJTDKIMF-UHFFFAOYSA-N
MW348.42 g/mol
LogP2.99
Rot. Bonds5

About [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium

[5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium (PubChem CID 143608207) has the molecular formula C18H19FNO3S+ and a molecular weight of 348.42 g/mol. Its IUPAC name is [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium.

Molecular Properties

Compound Name[5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium
PubChem CID143608207
Molecular FormulaC18H19FNO3S+
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name[5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium
SMILESCO[S+](c1ccc(C)cc1)C1C(c2ccccc2)=NOC1(O)CF
InChIInChI=1S/C18H19FNO3S/c1-13-8-10-15(11-9-13)24(22-2)17-16(14-6-4-3-5-7-14)20-23-18(17,21)12-19/h3-11,17,21H,12H2,1-2H3/q+1
InChIKeyIOTYGEZJTDKIMF-UHFFFAOYSA-N
XLogP2.99
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium?
The IUPAC name of [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium (CID 143608207) is [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium.
What is the SMILES notation for [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium?
The canonical SMILES for [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium is CO[S+](c1ccc(C)cc1)C1C(c2ccccc2)=NOC1(O)CF.
What is the InChIKey of [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium?
The InChIKey is IOTYGEZJTDKIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FNO3S/c1-13-8-10-15(11-9-13)24(22-2)17-16(14-6-4-3-5-7-14)20-23-18(17,21)12-19/h3-11,17,21H,12H2,1-2H3/q+1.
What are the key properties of [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium?
[5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium has a molecular weight of 348.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(fluoromethyl)-5-hydroxy-3-phenyl-4H-1,2-oxazol-4-yl]-methoxy-(4-methylphenyl)sulfanium is sourced from PubChem (CID 143608207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).