[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate

C23H34O4SSi — CID 87332090

IUPAC[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@H](CCc1ccccc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H34O4SSi/c1-5-29(6-2,7-3)27-22(16-15-21-11-9-8-10-12-21)19-26-28(24,25)23-17-13-20(4)14-18-23/h8-14,17-18,22H,5-7,15-16,19H2,1-4H3/t22-/m1/s1
InChIKeyGANCMZSHUYCKSF-JOCHJYFZSA-N
MW434.67 g/mol
LogP5.72
Rot. Bonds12

About [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate

[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate (PubChem CID 87332090) has the molecular formula C23H34O4SSi and a molecular weight of 434.67 g/mol. Its IUPAC name is [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
PubChem CID87332090
Molecular FormulaC23H34O4SSi
Molecular Weight434.67 g/mol
Exact Mass434.19
IUPAC Name[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@H](CCc1ccccc1)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H34O4SSi/c1-5-29(6-2,7-3)27-22(16-15-21-11-9-8-10-12-21)19-26-28(24,25)23-17-13-20(4)14-18-23/h8-14,17-18,22H,5-7,15-16,19H2,1-4H3/t22-/m1/s1
InChIKeyGANCMZSHUYCKSF-JOCHJYFZSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 55.72
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)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
(3R)-5-phenyl-3-triethylsilyloxypentanal
CID 87401786
[3-(4-iodopyrazol-1-yl)-2-triethylsilyloxypropyl] 4-methylbenzenesulfonate
CID 140698281
(1-oxo-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 11782120
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332383
(1,1-dichloro-4-phenylbutan-2-yl) 4-methylbenzenesulfonate
CID 134875264

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate (CID 87332090) is [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate is CC[Si](CC)(CC)O[C@H](CCc1ccccc1)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is GANCMZSHUYCKSF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H34O4SSi/c1-5-29(6-2,7-3)27-22(16-15-21-11-9-8-10-12-21)19-26-28(24,25)23-17-13-20(4)14-18-23/h8-14,17-18,22H,5-7,15-16,19H2,1-4H3/t22-/m1/s1.
What are the key properties of [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 434.67 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87332090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).