[2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol

C12H13Cl2NO4S — CID 15232492

IUPAC[2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol
SMILESCS(=O)(=O)c1ccc(C(O)C2COC(C(Cl)Cl)=N2)cc1
InChIInChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10(16)9-6-19-12(15-9)11(13)14/h2-5,9-11,16H,6H2,1H3
InChIKeyMHHGZZHUZAYLNJ-UHFFFAOYSA-N
MW338.21 g/mol
LogP1.72
Rot. Bonds4

About [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol

[2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol (PubChem CID 15232492) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol.

Molecular Properties

Compound Name[2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol
PubChem CID15232492
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name[2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol
SMILESCS(=O)(=O)c1ccc(C(O)C2COC(C(Cl)Cl)=N2)cc1
InChIInChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10(16)9-6-19-12(15-9)11(13)14/h2-5,9-11,16H,6H2,1H3
InChIKeyMHHGZZHUZAYLNJ-UHFFFAOYSA-N
XLogP1.72
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol?
The IUPAC name of [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol (CID 15232492) is [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol.
What is the SMILES notation for [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol?
The canonical SMILES for [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol is CS(=O)(=O)c1ccc(C(O)C2COC(C(Cl)Cl)=N2)cc1.
What is the InChIKey of [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol?
The InChIKey is MHHGZZHUZAYLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10(16)9-6-19-12(15-9)11(13)14/h2-5,9-11,16H,6H2,1H3.
What are the key properties of [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol?
[2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol has a molecular weight of 338.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dichloromethyl)-4,5-dihydro-1,3-oxazol-4-yl]-(4-methylsulfonylphenyl)methanol is sourced from PubChem (CID 15232492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).