2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane

C12H15Cl2NO4S — CID 174949074

IUPAC2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane
SMILESC.CS(=O)(=O)c1ccc(C2OC(C(Cl)Cl)=NC2O)cc1
InChIInChI=1S/C11H11Cl2NO4S.CH4/c1-19(16,17)7-4-2-6(3-5-7)8-10(15)14-11(18-8)9(12)13;/h2-5,8-10,15H,1H3;1H4
InChIKeyQRLKUHJYGYUFMK-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.32
Rot. Bonds3

About 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane

2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane (PubChem CID 174949074) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane.

Molecular Properties

Compound Name2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane
PubChem CID174949074
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane
SMILESC.CS(=O)(=O)c1ccc(C2OC(C(Cl)Cl)=NC2O)cc1
InChIInChI=1S/C11H11Cl2NO4S.CH4/c1-19(16,17)7-4-2-6(3-5-7)8-10(15)14-11(18-8)9(12)13;/h2-5,8-10,15H,1H3;1H4
InChIKeyQRLKUHJYGYUFMK-UHFFFAOYSA-N
XLogP2.32
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 72722117
(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide
CID 123477614
ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate
CID 59992179
methane;methylsulfonylbenzene;4-methylsulfonylphenol
CID 161395670
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
[(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol
CID 141256695
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064
carbonofluoridic acid;methylsulfonylbenzene
CID 174721962
2-bromo-2-chloro-1-(4-methylsulfonylphenyl)ethanone
CID 57220648
(2R,3S,4R,5S)-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]-5-methyloxolane-3,4-diol
CID 145143943
bis(4-methylsulfonylphenyl)diazene
CID 14045605

Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane?
The IUPAC name of 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane (CID 174949074) is 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane.
What is the SMILES notation for 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane?
The canonical SMILES for 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane is C.CS(=O)(=O)c1ccc(C2OC(C(Cl)Cl)=NC2O)cc1.
What is the InChIKey of 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane?
The InChIKey is QRLKUHJYGYUFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO4S.CH4/c1-19(16,17)7-4-2-6(3-5-7)8-10(15)14-11(18-8)9(12)13;/h2-5,8-10,15H,1H3;1H4.
What are the key properties of 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane?
2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane has a molecular weight of 340.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane is sourced from PubChem (CID 174949074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).