(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole

C12H12Cl2FNO3S — CID 134881091

IUPAC(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCS(=O)(=O)c1ccc([C@@H]2OC(C(Cl)Cl)=N[C@H]2CF)cc1
InChIInChI=1S/C12H12Cl2FNO3S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-15)16-12(19-10)11(13)14/h2-5,9-11H,6H2,1H3/t9-,10-/m0/s1
InChIKeyVANTWUZULFVTRN-UWVGGRQHSA-N
MW340.20 g/mol
LogP2.70
Rot. Bonds4

About (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole

(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 134881091) has the molecular formula C12H12Cl2FNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
PubChem CID134881091
Molecular FormulaC12H12Cl2FNO3S
Molecular Weight340.20 g/mol
Exact Mass338.99
IUPAC Name(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
SMILESCS(=O)(=O)c1ccc([C@@H]2OC(C(Cl)Cl)=N[C@H]2CF)cc1
InChIInChI=1S/C12H12Cl2FNO3S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-15)16-12(19-10)11(13)14/h2-5,9-11H,6H2,1H3/t9-,10-/m0/s1
InChIKeyVANTWUZULFVTRN-UWVGGRQHSA-N
XLogP2.70
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole (CID 134881091) is (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is CS(=O)(=O)c1ccc([C@@H]2OC(C(Cl)Cl)=N[C@H]2CF)cc1.
What is the InChIKey of (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is VANTWUZULFVTRN-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H12Cl2FNO3S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-15)16-12(19-10)11(13)14/h2-5,9-11H,6H2,1H3/t9-,10-/m0/s1.
What are the key properties of (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole?
(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 340.20 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134881091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).