[3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate

C26H32O4SSi — CID 77134921

IUPAC[3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C([2H])([2H])C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32O4SSi/c1-22-16-18-23(19-17-22)31(27,28)29-20-11-21-30-32(26(2,3)4,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19H,11,20-21H2,1-4H3/i11D2,20D2,21D2
InChIKeyNJBNQFZXAGKOEN-XCQZATQVSA-N
MW474.73 g/mol
LogP4.67
Rot. Bonds9

About [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate

[3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate (PubChem CID 77134921) has the molecular formula C26H32O4SSi and a molecular weight of 474.73 g/mol. Its IUPAC name is [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate
PubChem CID77134921
Molecular FormulaC26H32O4SSi
Molecular Weight474.73 g/mol
Exact Mass474.22
IUPAC Name[3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate
SMILES[2H]C([2H])(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C([2H])([2H])C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H32O4SSi/c1-22-16-18-23(19-17-22)31(27,28)29-20-11-21-30-32(26(2,3)4,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19H,11,20-21H2,1-4H3/i11D2,20D2,21D2
InChIKeyNJBNQFZXAGKOEN-XCQZATQVSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.73
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

Ethylene glycol ditosylate
CID 228289
3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 230370
4-(1-Methyl-2,2-diphenyl-vinyl)-benzenesulfonic acid methyl ester
CID 44386654
4-(1-Benzhydrylidene-pentyl)-benzenesulfonic acid methyl ester
CID 44386951
4-(1-Benzhydrylidene-heptyl)-benzenesulfonic acid methyl ester
CID 44387227
ST50222230
CID 351386
(Diphenylphosphoryl)methyl 4-methylbenzenesulfonate
CID 2140140
4-(1-Benzhydrylidene-propyl)-benzenesulfonic acid methyl ester
CID 44386806
4-(1-Benzhydrylidene-hexyl)-benzenesulfonic acid methyl ester
CID 44387000
4-(1-Benzhydrylidene-decyl)-benzenesulfonic acid methyl ester
CID 44387029
[3-(4-Methylphenyl)sulfonyloxy-2,2-bis[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate
CID 301538
2,4-Hexadiyne-1,6-diol, 1,6-bis(4-methylbenzenesulfonate)
CID 36155

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate (CID 77134921) is [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate is [2H]C([2H])(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C([2H])([2H])C([2H])([2H])OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate?
The InChIKey is NJBNQFZXAGKOEN-XCQZATQVSA-N. The full InChI is InChI=1S/C26H32O4SSi/c1-22-16-18-23(19-17-22)31(27,28)29-20-11-21-30-32(26(2,3)4,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19H,11,20-21H2,1-4H3/i11D2,20D2,21D2.
What are the key properties of [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate?
[3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate has a molecular weight of 474.73 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(diphenyl)silyl]oxy-1,1,2,2,3,3-hexadeuteriopropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 77134921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).