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

C12H13Cl2NO4S — CID 135041058

IUPAC[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2OC(C(Cl)Cl)=N[C@@H]2CO)cc1
InChIInChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-16)15-12(19-10)11(13)14/h2-5,9-11,16H,6H2,1H3/t9-,10?/m1/s1
InChIKeyFDEUVCZXCFSQEE-YHMJZVADSA-N
MW338.21 g/mol
LogP1.72
Rot. Bonds4

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

[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol (PubChem CID 135041058) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
PubChem CID135041058
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESCS(=O)(=O)c1ccc(C2OC(C(Cl)Cl)=N[C@@H]2CO)cc1
InChIInChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-16)15-12(19-10)11(13)14/h2-5,9-11,16H,6H2,1H3/t9-,10?/m1/s1
InChIKeyFDEUVCZXCFSQEE-YHMJZVADSA-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 [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The IUPAC name of [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol (CID 135041058) is [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol is CS(=O)(=O)c1ccc(C2OC(C(Cl)Cl)=N[C@@H]2CO)cc1.
What is the InChIKey of [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The InChIKey is FDEUVCZXCFSQEE-YHMJZVADSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-16)15-12(19-10)11(13)14/h2-5,9-11,16H,6H2,1H3/t9-,10?/m1/s1.
What are the key properties of [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol?
[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]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 [(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 135041058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).