5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate

C28H32O4SSi — CID 14463511

IUPAC5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC#CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H32O4SSi/c1-24-18-20-25(21-19-24)33(29,30)31-22-12-7-13-23-32-34(28(2,3)4,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-21H,13,22-23H2,1-4H3
InChIKeyACDGSHFJMIZIGL-UHFFFAOYSA-N
MW492.71 g/mol
LogP4.67
Rot. Bonds8

About 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate

5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate (PubChem CID 14463511) has the molecular formula C28H32O4SSi and a molecular weight of 492.71 g/mol. Its IUPAC name is 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate
PubChem CID14463511
Molecular FormulaC28H32O4SSi
Molecular Weight492.71 g/mol
Exact Mass492.18
IUPAC Name5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC#CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H32O4SSi/c1-24-18-20-25(21-19-24)33(29,30)31-22-12-7-13-23-32-34(28(2,3)4,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-21H,13,22-23H2,1-4H3
InChIKeyACDGSHFJMIZIGL-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-(1-Benzhydrylidene-decyl)-benzenesulfonic acid methyl ester
CID 44387029
2,4-Hexadiyne-1,6-diol, 1,6-bis(4-methylbenzenesulfonate)
CID 36155
But-2-yne-1,4-diyl bis(4-methylbenzenesulfonate)
CID 235783
4-(1-Benzhydrylidene-hexadecyl)-benzenesulfonic acid methyl ester
CID 44387091
1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, tris(4-methylbenzenesulfonate)
CID 562865
3-Phenylprop-2-yn-1-yl 4-methylbenzene-1-sulfonate
CID 10517333
[(E,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-phenylpent-4-enyl] 4-methylbenzenesulfonate
CID 10961551
2,2-Bis[(4-methylphenyl)sulfonyloxymethyl]butyl 4-methylbenzenesulfonate
CID 243871
[4-[Tert-butyl(diphenyl)silyl]oxy-5-fluoropentyl] 4-methylbenzenesulfonate
CID 138975567
Phenyl(phenylethynyl)iodonium tosylate
CID 355546
(2S)-3-{[tert-Butyl(dimethyl)silyl]oxy}-2-methylpropan-1-yl Tosylate
CID 11371791
3-(Trimethylsilyl)prop-2-yn-1-yl 4-methylbenzene-1-sulfonate
CID 11748020

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate (CID 14463511) is 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC#CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate?
The InChIKey is ACDGSHFJMIZIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4SSi/c1-24-18-20-25(21-19-24)33(29,30)31-22-12-7-13-23-32-34(28(2,3)4,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-21H,13,22-23H2,1-4H3.
What are the key properties of 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate?
5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate has a molecular weight of 492.71 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14463511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).