(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate

C23H34O4SSi — CID 87701152

IUPAC(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate
SMILESCCC(O[Si](CC)(CC)CC)C(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H34O4SSi/c1-6-22(27-29(7-2,8-3)9-4)23(20-13-11-10-12-14-20)26-28(24,25)21-17-15-19(5)16-18-21/h10-18,22-23H,6-9H2,1-5H3
InChIKeyKQWITJFNLVARBS-UHFFFAOYSA-N
MW434.67 g/mol
LogP6.24
Rot. Bonds11

About (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate

(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate (PubChem CID 87701152) has the molecular formula C23H34O4SSi and a molecular weight of 434.67 g/mol. Its IUPAC name is (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate
PubChem CID87701152
Molecular FormulaC23H34O4SSi
Molecular Weight434.67 g/mol
Exact Mass434.19
IUPAC Name(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate
SMILESCCC(O[Si](CC)(CC)CC)C(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H34O4SSi/c1-6-22(27-29(7-2,8-3)9-4)23(20-13-11-10-12-14-20)26-28(24,25)21-17-15-19(5)16-18-21/h10-18,22-23H,6-9H2,1-5H3
InChIKeyKQWITJFNLVARBS-UHFFFAOYSA-N
XLogP6.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.67
LogP ≤ 56.24
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

[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332383
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332090
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
CID 159412825
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
N-[(1R,2S)-1-methoxy-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 57408242
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
(1-amino-2-phenylethyl) 4-methylbenzenesulfonate
CID 56977431
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate?
The IUPAC name of (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate (CID 87701152) is (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate is CCC(O[Si](CC)(CC)CC)C(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate?
The InChIKey is KQWITJFNLVARBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4SSi/c1-6-22(27-29(7-2,8-3)9-4)23(20-13-11-10-12-14-20)26-28(24,25)21-17-15-19(5)16-18-21/h10-18,22-23H,6-9H2,1-5H3.
What are the key properties of (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate?
(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate has a molecular weight of 434.67 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 87701152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).