[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate

C22H32O5SSi — CID 72712609

IUPAC[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](Cc2ccc(O)cc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H32O5SSi/c1-17-7-13-21(14-8-17)28(24,25)26-16-20(27-29(5,6)22(2,3)4)15-18-9-11-19(23)12-10-18/h7-14,20,23H,15-16H2,1-6H3/t20-/m1/s1
InChIKeyITIPQUAKGFIYFX-HXUWFJFHSA-N
MW436.65 g/mol
LogP5.04
Rot. Bonds8

About [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate

[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate (PubChem CID 72712609) has the molecular formula C22H32O5SSi and a molecular weight of 436.65 g/mol. Its IUPAC name is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
PubChem CID72712609
Molecular FormulaC22H32O5SSi
Molecular Weight436.65 g/mol
Exact Mass436.17
IUPAC Name[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](Cc2ccc(O)cc2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H32O5SSi/c1-17-7-13-21(14-8-17)28(24,25)26-16-20(27-29(5,6)22(2,3)4)15-18-9-11-19(23)12-10-18/h7-14,20,23H,15-16H2,1-6H3/t20-/m1/s1
InChIKeyITIPQUAKGFIYFX-HXUWFJFHSA-N
XLogP5.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.65
LogP ≤ 55.04
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,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
[(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]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-(4-methylphenyl)sulfonyloxyhex-1-enyl] formate
CID 140658604
[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate (CID 72712609) is [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](Cc2ccc(O)cc2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is ITIPQUAKGFIYFX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32O5SSi/c1-17-7-13-21(14-8-17)28(24,25)26-16-20(27-29(5,6)22(2,3)4)15-18-9-11-19(23)12-10-18/h7-14,20,23H,15-16H2,1-6H3/t20-/m1/s1.
What are the key properties of [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate?
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 436.65 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 72712609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).