4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate

C21H26O4SSi — CID 141229051

IUPAC4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate
SMILESCC(C)(C)[Si](OCC#CCOS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26O4SSi/c1-21(2,3)27(19-13-7-5-8-14-19,20-15-9-6-10-16-20)25-18-12-11-17-24-26(4,22)23/h5-10,13-16H,17-18H2,1-4H3
InChIKeyOHNPDGODTQQSBS-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.54
Rot. Bonds6

About 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate

4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate (PubChem CID 141229051) has the molecular formula C21H26O4SSi and a molecular weight of 402.59 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate.

Molecular Properties

Compound Name4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate
PubChem CID141229051
Molecular FormulaC21H26O4SSi
Molecular Weight402.59 g/mol
Exact Mass402.13
IUPAC Name4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate
SMILESCC(C)(C)[Si](OCC#CCOS(C)(=O)=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H26O4SSi/c1-21(2,3)27(19-13-7-5-8-14-19,20-15-9-6-10-16-20)25-18-12-11-17-24-26(4,22)23/h5-10,13-16H,17-18H2,1-4H3
InChIKeyOHNPDGODTQQSBS-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
magnesium;tert-butyl-diphenyl-prop-2-ynoxysilane;bromide
CID 10916308
tert-butyl-[5-[methyl(diphenyl)silyl]oxypent-3-ynoxy]-diphenylsilane
CID 11082053
[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylpent-4-enyl] methanesulfonate
CID 145359387
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate
CID 10506738
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
(E)-6-[tert-butyl(diphenyl)silyl]oxy-1-phenylhex-1-en-4-yn-3-one
CID 10387661
[(4S,5R)-5-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 101230365
1,9-bis[[tert-butyl(diphenyl)silyl]oxy]deca-2,7-diyn-5-ol
CID 11125188
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
8-[tert-butyl(diphenyl)silyl]oxyoct-6-yne-1,5-diol
CID 10883802
[(4R)-5-(benzenesulfonyl)-4-methylpentoxy]-tert-butyl-diphenylsilane
CID 25117682

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate?
The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate (CID 141229051) is 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate.
What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate?
The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate is CC(C)(C)[Si](OCC#CCOS(C)(=O)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate?
The InChIKey is OHNPDGODTQQSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4SSi/c1-21(2,3)27(19-13-7-5-8-14-19,20-15-9-6-10-16-20)25-18-12-11-17-24-26(4,22)23/h5-10,13-16H,17-18H2,1-4H3.
What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate?
4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate has a molecular weight of 402.59 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate is sourced from PubChem (CID 141229051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).