2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole

C12H14BrNO3S — CID 166132129

IUPAC2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc(Br)cc(S(C)(=O)=O)c2)=N1
InChIInChI=1S/C12H14BrNO3S/c1-12(2)7-17-11(14-12)8-4-9(13)6-10(5-8)18(3,15)16/h4-6H,7H2,1-3H3
InChIKeyVWNYPPXOAFBSKW-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.41
Rot. Bonds2

About 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole

2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 166132129) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID166132129
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc(Br)cc(S(C)(=O)=O)c2)=N1
InChIInChI=1S/C12H14BrNO3S/c1-12(2)7-17-11(14-12)8-4-9(13)6-10(5-8)18(3,15)16/h4-6H,7H2,1-3H3
InChIKeyVWNYPPXOAFBSKW-UHFFFAOYSA-N
XLogP2.41
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 166132129) is 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cc(Br)cc(S(C)(=O)=O)c2)=N1.
What is the InChIKey of 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is VWNYPPXOAFBSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-12(2)7-17-11(14-12)8-4-9(13)6-10(5-8)18(3,15)16/h4-6H,7H2,1-3H3.
What are the key properties of 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 332.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methylsulfonylphenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 166132129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).