methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate

C19H29NO5SSi — CID 90893450

IUPACmethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1-c1cc(C(C)O[Si](C)(C)C(C)(C)C)on1
InChIInChI=1S/C19H29NO5SSi/c1-13-9-10-18(26(21,22)23-6)15(11-13)16-12-17(24-20-16)14(2)25-27(7,8)19(3,4)5/h9-12,14H,1-8H3
InChIKeyZMRLRACSXPGJBJ-UHFFFAOYSA-N
MW411.60 g/mol
LogP5.07
Rot. Bonds6

About methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate

methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate (PubChem CID 90893450) has the molecular formula C19H29NO5SSi and a molecular weight of 411.60 g/mol. Its IUPAC name is methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate
PubChem CID90893450
Molecular FormulaC19H29NO5SSi
Molecular Weight411.60 g/mol
Exact Mass411.15
IUPAC Namemethyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1-c1cc(C(C)O[Si](C)(C)C(C)(C)C)on1
InChIInChI=1S/C19H29NO5SSi/c1-13-9-10-18(26(21,22)23-6)15(11-13)16-12-17(24-20-16)14(2)25-27(7,8)19(3,4)5/h9-12,14H,1-8H3
InChIKeyZMRLRACSXPGJBJ-UHFFFAOYSA-N
XLogP5.07
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate (CID 90893450) is methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1-c1cc(C(C)O[Si](C)(C)C(C)(C)C)on1.
What is the InChIKey of methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate?
The InChIKey is ZMRLRACSXPGJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5SSi/c1-13-9-10-18(26(21,22)23-6)15(11-13)16-12-17(24-20-16)14(2)25-27(7,8)19(3,4)5/h9-12,14H,1-8H3.
What are the key properties of methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate?
methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate has a molecular weight of 411.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,2-oxazol-3-yl]-4-methylbenzenesulfonate is sourced from PubChem (CID 90893450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).