[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate

C18H29F3O6SSi — CID 166445131

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COC[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H29F3O6SSi/c1-17(2,3)29(5,6)26-13-16(27-28(22,23)18(19,20)21)12-25-11-14-7-9-15(24-4)10-8-14/h7-10,16H,11-13H2,1-6H3/t16-/m0/s1
InChIKeyWSDMSKSHNYVGBR-INIZCTEOSA-N
MW458.57 g/mol
LogP4.47
Rot. Bonds10

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate (PubChem CID 166445131) has the molecular formula C18H29F3O6SSi and a molecular weight of 458.57 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate
PubChem CID166445131
Molecular FormulaC18H29F3O6SSi
Molecular Weight458.57 g/mol
Exact Mass458.14
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(COC[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H29F3O6SSi/c1-17(2,3)29(5,6)26-13-16(27-28(22,23)18(19,20)21)12-25-11-14-7-9-15(24-4)10-8-14/h7-10,16H,11-13H2,1-6H3/t16-/m0/s1
InChIKeyWSDMSKSHNYVGBR-INIZCTEOSA-N
XLogP4.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl] methanesulfonate
CID 15078085
alpha-(Difluoromethylene)-4-methoxybenzyloxytrimethylsilane
CID 11436832
p-Anisyl triflate
CID 22244911
1-(Trimethylsilyloxy)-1-(4-methoxyphenyl)-2,2,2-trifluoroethane
CID 85812397
Triethyl(4-methoxybenzyloxy)silane
CID 578646
4-Methoxybenzyl alcohol, tert-butyldimethylsilyl ether
CID 11075968
[4-(Trifluoromethoxy)phenyl]methyl methanesulfonate
CID 21265728
[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(E)-3-[(2S)-2-[(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butyl]-3,4-dihydro-2H-pyran-6-yl]-3-methylbut-1-enyl]oxan-2-yl]methyl trifluoromethanesulfonate
CID 10952961
tert-butyl-[(3S,4S,5R)-2-fluoro-5-[(4-methoxyphenyl)methoxy]-3-phenylselanyloxan-4-yl]oxy-dimethylsilane
CID 11071453
[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-5-yl] trifluoromethanesulfonate
CID 11227032
[3-[Tert-butyl(dimethyl)silyl]oxy-2-iodo-5-phenylmethoxyphenyl] trifluoromethanesulfonate
CID 11858935
(p-Anisyl)silyl triflate
CID 129693885

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate (CID 166445131) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate is COc1ccc(COC[C@@H](CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate?
The InChIKey is WSDMSKSHNYVGBR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29F3O6SSi/c1-17(2,3)29(5,6)26-13-16(27-28(22,23)18(19,20)21)12-25-11-14-7-9-15(24-4)10-8-14/h7-10,16H,11-13H2,1-6H3/t16-/m0/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate has a molecular weight of 458.57 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]propan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166445131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).