[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate

C21H38O4SSi — CID 140752000

IUPAC[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
SMILESCCC[C@H](CCCO[Si](C)(C)C(C)(C)C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H38O4SSi/c1-8-10-19(11-9-16-25-27(6,7)21(3,4)5)17-24-26(22,23)20-14-12-18(2)13-15-20/h12-15,19H,8-11,16-17H2,1-7H3/t19-/m1/s1
InChIKeyLGEOGPUNLZRUDN-LJQANCHMSA-N
MW414.68 g/mol
LogP5.92
Rot. Bonds11

About [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate

[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate (PubChem CID 140752000) has the molecular formula C21H38O4SSi and a molecular weight of 414.68 g/mol. Its IUPAC name is [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
PubChem CID140752000
Molecular FormulaC21H38O4SSi
Molecular Weight414.68 g/mol
Exact Mass414.23
IUPAC Name[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate
SMILESCCC[C@H](CCCO[Si](C)(C)C(C)(C)C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H38O4SSi/c1-8-10-19(11-9-16-25-27(6,7)21(3,4)5)17-24-26(22,23)20-14-12-18(2)13-15-20/h12-15,19H,8-11,16-17H2,1-7H3/t19-/m1/s1
InChIKeyLGEOGPUNLZRUDN-LJQANCHMSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 55.92
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'}

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Related Compounds

tert-butyl-dimethyl-[(4S)-4-[(4-methylphenyl)methyl]heptoxy]silane
CID 134955294
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
2-propylpentyl benzenesulfonate
CID 88768227
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(Z,2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10950015
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate (CID 140752000) is [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate is CCC[C@H](CCCO[Si](C)(C)C(C)(C)C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate?
The InChIKey is LGEOGPUNLZRUDN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H38O4SSi/c1-8-10-19(11-9-16-25-27(6,7)21(3,4)5)17-24-26(22,23)20-14-12-18(2)13-15-20/h12-15,19H,8-11,16-17H2,1-7H3/t19-/m1/s1.
What are the key properties of [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate?
[(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate has a molecular weight of 414.68 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 140752000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).