4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole

C11H10BrNO3S — CID 79153908

IUPAC4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2ocnc2CBr)cc1
InChIInChI=1S/C11H10BrNO3S/c1-17(14,15)9-4-2-8(3-5-9)11-10(6-12)13-7-16-11/h2-5,7H,6H2,1H3
InChIKeyXBWCCTVYKIDGEE-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.64
Rot. Bonds3

About 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole

4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 79153908) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID79153908
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Name4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2ocnc2CBr)cc1
InChIInChI=1S/C11H10BrNO3S/c1-17(14,15)9-4-2-8(3-5-9)11-10(6-12)13-7-16-11/h2-5,7H,6H2,1H3
InChIKeyXBWCCTVYKIDGEE-UHFFFAOYSA-N
XLogP2.64
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole (CID 79153908) is 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole is CS(=O)(=O)c1ccc(-c2ocnc2CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is XBWCCTVYKIDGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c1-17(14,15)9-4-2-8(3-5-9)11-10(6-12)13-7-16-11/h2-5,7H,6H2,1H3.
What are the key properties of 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole?
4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 316.18 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 79153908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).