[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate

C29H36O5SSi — CID 170519410

IUPAC[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC2)cc1
InChIInChI=1S/C29H36O5SSi/c1-23-15-19-26(20-16-23)35(30,31)34-25-18-17-24(32-21-25)22-33-36(29(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-16,19-20,24-25H,17-18,21-22H2,1-4H3
InChIKeyICIZHYBAGTUKBT-UHFFFAOYSA-N
MW524.76 g/mol
LogP4.82
Rot. Bonds8

About [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate

[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 170519410) has the molecular formula C29H36O5SSi and a molecular weight of 524.76 g/mol. Its IUPAC name is [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate
PubChem CID170519410
Molecular FormulaC29H36O5SSi
Molecular Weight524.76 g/mol
Exact Mass524.21
IUPAC Name[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC2)cc1
InChIInChI=1S/C29H36O5SSi/c1-23-15-19-26(20-16-23)35(30,31)34-25-18-17-24(32-21-25)22-33-36(29(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-16,19-20,24-25H,17-18,21-22H2,1-4H3
InChIKeyICIZHYBAGTUKBT-UHFFFAOYSA-N
XLogP4.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.76
LogP ≤ 54.82
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'}

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Related Compounds

(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
((2R,5S)-5-(((4-methylbenzenesulfonyl)oxy)methyl)oxolan-2-yl)methyl 4-methylbenzene-1-sulfonate
CID 12948928
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
(R)-2-bromo-7-((tert-butyldiphenylsilyl)oxy)hept-1-en-4-yl 4-methylbenzenesulfonate
CID 58077793
[(2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxooxan-2-yl]methyl 4-methylbenzenesulfonate
CID 88436814
[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 138981660
2-[4-(4-Fluorocyclohexyl)oxycyclohexyl]oxyethyl 4-methylbenzenesulfonate
CID 140449835
[(3S,4S)-3-[tert-butyl(diphenyl)silyl]oxy-4-fluorocyclopentyl]methyl 4-methylbenzenesulfonate
CID 175872270
5-[Tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate
CID 10074565
[(2R,3R)-3-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 11071445
[(E,2S,6S,8R)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethylnon-3-enyl] 4-methylbenzenesulfonate
CID 11467580

Frequently Asked Questions

What is the IUPAC name of [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate (CID 170519410) is [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC2)cc1.
What is the InChIKey of [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is ICIZHYBAGTUKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5SSi/c1-23-15-19-26(20-16-23)35(30,31)34-25-18-17-24(32-21-25)22-33-36(29(2,3)4,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-16,19-20,24-25H,17-18,21-22H2,1-4H3.
What are the key properties of [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate?
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 524.76 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 170519410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).