[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate

C28H34O5SSi — CID 11785536

IUPAC[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C[C@H]2CO2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H34O5SSi/c1-22-15-17-25(18-16-22)34(29,30)32-21-24(19-23-20-31-23)33-35(28(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24H,19-21H2,1-4H3/t23-,24-/m0/s1
InChIKeyQRVJIXYALPIUHY-ZEQRLZLVSA-N
MW510.73 g/mol
LogP4.43
Rot. Bonds10

About [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate

[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 11785536) has the molecular formula C28H34O5SSi and a molecular weight of 510.73 g/mol. Its IUPAC name is [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate
PubChem CID11785536
Molecular FormulaC28H34O5SSi
Molecular Weight510.73 g/mol
Exact Mass510.19
IUPAC Name[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C[C@H]2CO2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H34O5SSi/c1-22-15-17-25(18-16-22)34(29,30)32-21-24(19-23-20-31-23)33-35(28(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24H,19-21H2,1-4H3/t23-,24-/m0/s1
InChIKeyQRVJIXYALPIUHY-ZEQRLZLVSA-N
XLogP4.43
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.73
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
CID 10962352
2,3-Bis-(4-methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 14169769
4-[Tert-butyl(dimethyl)silyl]oxybutan-2-yl 4-methylbenzenesulfonate
CID 15760345
(R)-2-bromo-7-((tert-butyldiphenylsilyl)oxy)hept-1-en-4-yl 4-methylbenzenesulfonate
CID 58077793
[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 138981660
[(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate
CID 175872270
5-[Tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate
CID 10074565
5-[Tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate
CID 13055688
[(3S)-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 49856734
tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate (CID 11785536) is [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C[C@H]2CO2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is QRVJIXYALPIUHY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H34O5SSi/c1-22-15-17-25(18-16-22)34(29,30)32-21-24(19-23-20-31-23)33-35(28(2,3)4,26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-18,23-24H,19-21H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate?
[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 510.73 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-[(2S)-oxiran-2-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11785536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).