3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate

C18H32O4SSi — CID 141319014

IUPAC3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H32O4SSi/c1-9-17(22-24(7,8)18(4,5)6)15(3)21-23(19,20)16-12-10-14(2)11-13-16/h10-13,15,17H,9H2,1-8H3
InChIKeyWRPNHCHFYYCFSV-UHFFFAOYSA-N
MW372.60 g/mol
LogP4.89
Rot. Bonds7

About 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate

3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate (PubChem CID 141319014) has the molecular formula C18H32O4SSi and a molecular weight of 372.60 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
PubChem CID141319014
Molecular FormulaC18H32O4SSi
Molecular Weight372.60 g/mol
Exact Mass372.18
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
SMILESCCC(O[Si](C)(C)C(C)(C)C)C(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H32O4SSi/c1-9-17(22-24(7,8)18(4,5)6)15(3)21-23(19,20)16-12-10-14(2)11-13-16/h10-13,15,17H,9H2,1-8H3
InChIKeyWRPNHCHFYYCFSV-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.60
LogP ≤ 54.89
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'}

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Related Compounds

[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate
CID 140658604
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663
N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide
CID 10045518
[(E,2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,4-dimethyldec-7-enyl] 4-methylbenzenesulfonate
CID 46854952
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-(1-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 157261521
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 11115356
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide
CID 10785209

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate (CID 141319014) is 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate is CCC(O[Si](C)(C)C(C)(C)C)C(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate?
The InChIKey is WRPNHCHFYYCFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4SSi/c1-9-17(22-24(7,8)18(4,5)6)15(3)21-23(19,20)16-12-10-14(2)11-13-16/h10-13,15,17H,9H2,1-8H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate?
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate has a molecular weight of 372.60 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 141319014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).