3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one

C28H45NO5SSi — CID 58042681

About 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one

3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one (PubChem CID 58042681) has the molecular formula C28H45NO5SSi and a molecular weight of 535.82 g/mol. Its IUPAC name is 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one.

Molecular Properties

• Compound Name: 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one
• PubChem CID: 58042681
• Molecular Formula: C28H45NO5SSi
• Molecular Weight: 535.82 g/mol
• Exact Mass: 535.28
• IUPAC Name: 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one
• SMILES: Cc1ccc(S(=O)(=O)C(C)(C)C(=O)Cc2cc(C(C)(C)CO[Si](C(C)C)(C(C)C)C(C)C)no2)cc1
• InChI: InChI=1S/C28H45NO5SSi/c1-19(2)36(20(3)4,21(5)6)33-18-27(8,9)25-16-23(34-29-25)17-26(30)28(10,11)35(31,32)24-14-12-22(7)13-15-24/h12-16,19-21H,17-18H2,1-11H3
• InChIKey: DTGDKVNRJPJWAJ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 86.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.82
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one?

The IUPAC name of 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one (CID 58042681) is 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one.

What is the SMILES notation for 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one?

The canonical SMILES for 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one is Cc1ccc(S(=O)(=O)C(C)(C)C(=O)Cc2cc(C(C)(C)CO[Si](C(C)C)(C(C)C)C(C)C)no2)cc1.

What is the InChIKey of 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one?

The InChIKey is DTGDKVNRJPJWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO5SSi/c1-19(2)36(20(3)4,21(5)6)33-18-27(8,9)25-16-23(34-29-25)17-26(30)28(10,11)35(31,32)24-14-12-22(7)13-15-24/h12-16,19-21H,17-18H2,1-11H3.

What are the key properties of 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one?

3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one has a molecular weight of 535.82 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-3-(4-methylphenyl)sulfonyl-1-[3-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2-oxazol-5-yl]butan-2-one is sourced from PubChem (CID 58042681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).