[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate

C24H36O8S2Si — CID 10506738

IUPAC[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate
SMILESCC(C)(C)[Si](OC[C@H](CCOS(C)(=O)=O)OCCOS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H36O8S2Si/c1-24(2,3)35(22-12-8-6-9-13-22,23-14-10-7-11-15-23)32-20-21(16-17-30-33(4,25)26)29-18-19-31-34(5,27)28/h6-15,21H,16-20H2,1-5H3/t21-/m0/s1
InChIKeyWHTYYIQRXAYITE-NRFANRHFSA-N
MW544.76 g/mol
LogP2.29
Rot. Bonds14

About [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate

[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate (PubChem CID 10506738) has the molecular formula C24H36O8S2Si and a molecular weight of 544.76 g/mol. Its IUPAC name is [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate
PubChem CID10506738
Molecular FormulaC24H36O8S2Si
Molecular Weight544.76 g/mol
Exact Mass544.16
IUPAC Name[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate
SMILESCC(C)(C)[Si](OC[C@H](CCOS(C)(=O)=O)OCCOS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H36O8S2Si/c1-24(2,3)35(22-12-8-6-9-13-22,23-14-10-7-11-15-23)32-20-21(16-17-30-33(4,25)26)29-18-19-31-34(5,27)28/h6-15,21H,16-20H2,1-5H3/t21-/m0/s1
InChIKeyWHTYYIQRXAYITE-NRFANRHFSA-N
XLogP2.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.76
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate
CID 23254753
[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpent-4-enyl] methanesulfonate
CID 145359387
4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate
CID 141229051
(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
[(4R)-5-(benzenesulfonyl)-4-methylpentoxy]-tert-butyl-diphenylsilane
CID 25117682
4-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxyhexanal
CID 11420340
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropanal
CID 11131691
(6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-(methoxymethoxy)heptan-1-ol
CID 11796895
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2-methoxyethoxy)propoxy]-tert-butyl-diphenylsilane
CID 176837310

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate?
The IUPAC name of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate (CID 10506738) is [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate.
What is the SMILES notation for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate?
The canonical SMILES for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate is CC(C)(C)[Si](OC[C@H](CCOS(C)(=O)=O)OCCOS(C)(=O)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate?
The InChIKey is WHTYYIQRXAYITE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36O8S2Si/c1-24(2,3)35(22-12-8-6-9-13-22,23-14-10-7-11-15-23)32-20-21(16-17-30-33(4,25)26)29-18-19-31-34(5,27)28/h6-15,21H,16-20H2,1-5H3/t21-/m0/s1.
What are the key properties of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate?
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate has a molecular weight of 544.76 g/mol, XLogP of 2.29, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate is sourced from PubChem (CID 10506738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).