tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane

C28H34O4SSi — CID 10505377

IUPACtert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)[C@H]2O[C@H]2CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H34O4SSi/c1-22-17-19-23(20-18-22)33(29,30)27-26(32-27)16-11-21-31-34(28(2,3)4,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,17-20,26-27H,11,16,21H2,1-4H3/t26-,27+/m0/s1
InChIKeyYVKNUISDIUVENT-RRPNLBNLSA-N
MW494.73 g/mol
LogP4.85
Rot. Bonds9

About tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane

tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane (PubChem CID 10505377) has the molecular formula C28H34O4SSi and a molecular weight of 494.73 g/mol. Its IUPAC name is tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane
PubChem CID10505377
Molecular FormulaC28H34O4SSi
Molecular Weight494.73 g/mol
Exact Mass494.19
IUPAC Nametert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)[C@H]2O[C@H]2CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H34O4SSi/c1-22-17-19-23(20-18-22)33(29,30)27-26(32-27)16-11-21-31-34(28(2,3)4,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,17-20,26-27H,11,16,21H2,1-4H3/t26-,27+/m0/s1
InChIKeyYVKNUISDIUVENT-RRPNLBNLSA-N
XLogP4.85
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.73
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane (CID 10505377) is tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane is Cc1ccc(S(=O)(=O)[C@H]2O[C@H]2CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane?
The InChIKey is YVKNUISDIUVENT-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H34O4SSi/c1-22-17-19-23(20-18-22)33(29,30)27-26(32-27)16-11-21-31-34(28(2,3)4,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,17-20,26-27H,11,16,21H2,1-4H3/t26-,27+/m0/s1.
What are the key properties of tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane?
tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane has a molecular weight of 494.73 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(2S,3R)-3-(4-methylphenyl)sulfonyloxiran-2-yl]propoxy]-diphenylsilane is sourced from PubChem (CID 10505377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).