[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate

C26H32O5SSi — CID 14485395

IUPAC[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H32O5SSi/c1-21-15-17-23(18-16-21)32(28,29)30-19-22(27)20-31-33(26(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,22,27H,19-20H2,1-4H3
InChIKeyACJMILLEZIYOME-UHFFFAOYSA-N
MW484.69 g/mol
LogP3.64
Rot. Bonds9

About [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate

[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate (PubChem CID 14485395) has the molecular formula C26H32O5SSi and a molecular weight of 484.69 g/mol. Its IUPAC name is [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
PubChem CID14485395
Molecular FormulaC26H32O5SSi
Molecular Weight484.69 g/mol
Exact Mass484.17
IUPAC Name[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H32O5SSi/c1-21-15-17-23(18-16-21)32(28,29)30-19-22(27)20-31-33(26(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,22,27H,19-20H2,1-4H3
InChIKeyACJMILLEZIYOME-UHFFFAOYSA-N
XLogP3.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate (CID 14485395) is [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
The InChIKey is ACJMILLEZIYOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O5SSi/c1-21-15-17-23(18-16-21)32(28,29)30-19-22(27)20-31-33(26(2,3)4,24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,22,27H,19-20H2,1-4H3.
What are the key properties of [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate?
[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate has a molecular weight of 484.69 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14485395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).