4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole

C11H10Cl3NO3S — CID 164678311

IUPAC4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(C2COC(C(Cl)(Cl)Cl)=N2)cc1
InChIInChI=1S/C11H10Cl3NO3S/c1-19(16,17)8-4-2-7(3-5-8)9-6-18-10(15-9)11(12,13)14/h2-5,9H,6H2,1H3
InChIKeyKBSJQFQMNUMNTF-UHFFFAOYSA-N
MW342.63 g/mol
LogP2.93
Rot. Bonds2

About 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole

4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 164678311) has the molecular formula C11H10Cl3NO3S and a molecular weight of 342.63 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID164678311
Molecular FormulaC11H10Cl3NO3S
Molecular Weight342.63 g/mol
Exact Mass340.94
IUPAC Name4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(C2COC(C(Cl)(Cl)Cl)=N2)cc1
InChIInChI=1S/C11H10Cl3NO3S/c1-19(16,17)8-4-2-7(3-5-8)9-6-18-10(15-9)11(12,13)14/h2-5,9H,6H2,1H3
InChIKeyKBSJQFQMNUMNTF-UHFFFAOYSA-N
XLogP2.93
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.63
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 134881091
(4S,5R)-2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-oxazole
CID 10854607
2-(Dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 54381966
(4R,5R)-2-(dichloromethyl)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 175125739
[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
CID 56837660
2-(4-Methylsulfonylphenyl)ethyl 2,2,2-trichloroethanimidate
CID 164672539
(R)-[(4R)-2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol
CID 10712021
[2-(Dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol
CID 15232492
4-(4-Methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 70960205
[2-(Dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methyl methanesulfonate
CID 76417469
4-[4-(Ethylsulfonyl)phenyl]-4,5-dihydro-2-methyloxazole
CID 121284614
4-(Chloromethyl)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazole
CID 156695973

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole (CID 164678311) is 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole is CS(=O)(=O)c1ccc(C2COC(C(Cl)(Cl)Cl)=N2)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is KBSJQFQMNUMNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO3S/c1-19(16,17)8-4-2-7(3-5-8)9-6-18-10(15-9)11(12,13)14/h2-5,9H,6H2,1H3.
What are the key properties of 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole?
4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 342.63 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)-2-(trichloromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 164678311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).