[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate

C19H34O5SSi — CID 134842478

IUPAC[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CC[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H34O5SSi/c1-15-8-12-18(13-9-15)25(21,22)23-14-17(20)11-10-16(2)24-26(6,7)19(3,4)5/h8-9,12-13,16-17,20H,10-11,14H2,1-7H3/t16-,17-/m0/s1
InChIKeyFOJNLRBFDNQOBF-IRXDYDNUSA-N
MW402.63 g/mol
LogP4.25
Rot. Bonds9

About [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate

[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate (PubChem CID 134842478) has the molecular formula C19H34O5SSi and a molecular weight of 402.63 g/mol. Its IUPAC name is [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
PubChem CID134842478
Molecular FormulaC19H34O5SSi
Molecular Weight402.63 g/mol
Exact Mass402.19
IUPAC Name[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CC[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H34O5SSi/c1-15-8-12-18(13-9-15)25(21,22)23-14-17(20)11-10-16(2)24-26(6,7)19(3,4)5/h8-9,12-13,16-17,20H,10-11,14H2,1-7H3/t16-,17-/m0/s1
InChIKeyFOJNLRBFDNQOBF-IRXDYDNUSA-N
XLogP4.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
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

2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
CID 72712609
[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate
CID 140658604
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[(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
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(Z)-2-hydroxy-5-trimethylsilylpent-4-enyl] 4-methylbenzenesulfonate
CID 11012898

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate (CID 134842478) is [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)CC[C@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate?
The InChIKey is FOJNLRBFDNQOBF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H34O5SSi/c1-15-8-12-18(13-9-15)25(21,22)23-14-17(20)11-10-16(2)24-26(6,7)19(3,4)5/h8-9,12-13,16-17,20H,10-11,14H2,1-7H3/t16-,17-/m0/s1.
What are the key properties of [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate?
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate has a molecular weight of 402.63 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134842478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).