5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole

C16H13NO3S — CID 1479607

IUPAC5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole
SMILESO=S(=O)(Cc1cc(-c2ccccc2)no1)c1ccccc1
InChIInChI=1S/C16H13NO3S/c18-21(19,15-9-5-2-6-10-15)12-14-11-16(17-20-14)13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyQEFSRJFPQNHKSL-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.32
Rot. Bonds4

About 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole

5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole (PubChem CID 1479607) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole
PubChem CID1479607
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole
SMILESO=S(=O)(Cc1cc(-c2ccccc2)no1)c1ccccc1
InChIInChI=1S/C16H13NO3S/c18-21(19,15-9-5-2-6-10-15)12-14-11-16(17-20-14)13-7-3-1-4-8-13/h1-11H,12H2
InChIKeyQEFSRJFPQNHKSL-UHFFFAOYSA-N
XLogP3.32
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(2-Chlorophenyl)-5-[(phenylsulfonyl)methyl]isoxazole
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3-(4-Methoxyphenyl)-5-[(phenylsulfonyl)methyl]isoxazole
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4-(4-Fluorophenyl)-5-methyl-3-(4-methylsulfonylphenyl)-1,2-oxazole
CID 22277772
4-(5-Fluoromethyl-3-phenyl-isoxazol-4-yl)-benzenesulfonamide
CID 44404327
4-[5-(2-Fluoro-ethyl)-3-phenyl-isoxazol-4-yl]-benzenesulfonamide
CID 44404395
4-(4-Methylsulfonylphenyl)-3-phenyl-1,2-oxazole
CID 91434450
4-Chlorophenyl (3-phenyl-5-isoxazolyl)methyl sulfide
CID 1479579
3-(4-Chlorophenyl)-5-[(phenylthio)methyl]isoxazole
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CID 1479608

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole?
The IUPAC name of 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole (CID 1479607) is 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole is O=S(=O)(Cc1cc(-c2ccccc2)no1)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole?
The InChIKey is QEFSRJFPQNHKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c18-21(19,15-9-5-2-6-10-15)12-14-11-16(17-20-14)13-7-3-1-4-8-13/h1-11H,12H2.
What are the key properties of 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole?
5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole has a molecular weight of 299.35 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-3-phenyl-1,2-oxazole is sourced from PubChem (CID 1479607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).