2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate

C18H30O5SSi — CID 134836831

IUPAC2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2O[C@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H30O5SSi/c1-14-7-9-15(10-8-14)24(19,20)21-12-11-16-17(23-16)13-22-25(5,6)18(2,3)4/h7-10,16-17H,11-13H2,1-6H3/t16-,17-/m0/s1
InChIKeyCSICYZYBFKIBBV-IRXDYDNUSA-N
MW386.59 g/mol
LogP3.88
Rot. Bonds8

About 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate

2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 134836831) has the molecular formula C18H30O5SSi and a molecular weight of 386.59 g/mol. Its IUPAC name is 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate
PubChem CID134836831
Molecular FormulaC18H30O5SSi
Molecular Weight386.59 g/mol
Exact Mass386.16
IUPAC Name2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H]2O[C@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C18H30O5SSi/c1-14-7-9-15(10-8-14)24(19,20)21-12-11-16-17(23-16)13-22-25(5,6)18(2,3)4/h7-10,16-17H,11-13H2,1-6H3/t16-,17-/m0/s1
InChIKeyCSICYZYBFKIBBV-IRXDYDNUSA-N
XLogP3.88
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 53.88
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'}

Analyze 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

Oxiranemethanol, 4-methylbenzenesulfonate, (S)-
CID 153296
Glycidyl tosylate, (R)-
CID 154187
Glycidyl tosylate
CID 160868
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
2-Tosyloxymethyl-15-crown-5
CID 11784456
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 14643694
[(2S,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentyl] 4-methylbenzenesulfonate
CID 10962352
[(2S,3S)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10977616
(2S)-3-{[tert-Butyl(dimethyl)silyl]oxy}-2-methylpropan-1-yl Tosylate
CID 11371791
2-(Oxiran-2-yl)ethyl 4-methylbenzenesulfonate
CID 11770613
(S)-4-Tosyloxy-1,2-epoxybutane
CID 11791354

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate (CID 134836831) is 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H]2O[C@H]2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is CSICYZYBFKIBBV-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H30O5SSi/c1-14-7-9-15(10-8-14)24(19,20)21-12-11-16-17(23-16)13-22-25(5,6)18(2,3)4/h7-10,16-17H,11-13H2,1-6H3/t16-,17-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate?
2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 386.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134836831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).