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

C23H34O4SSi — CID 12003300

IUPAC[(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@@H](CCC1=CC=CC=C1)COS(=O)(=O)C2=CC=C(C=C2)C
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-/m0/s1
InChIKeyGANCMZSHUYCKSF-QFIPXVFZSA-N
MW434.70 g/mol
LogP—
Rot. Bonds12

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

[(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate (PubChem CID 12003300) has the molecular formula C23H34O4SSi and a molecular weight of 434.70 g/mol. Its IUPAC name is [(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
PubChem CID12003300
Molecular FormulaC23H34O4SSi
Molecular Weight434.70 g/mol
Exact Mass434.19
IUPAC Name[(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@@H](CCC1=CC=CC=C1)COS(=O)(=O)C2=CC=C(C=C2)C
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-/m0/s1
InChIKeyGANCMZSHUYCKSF-QFIPXVFZSA-N
XLogP—
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity533

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate (CID 12003300) is [(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate is CC[Si](CC)(CC)O[C@@H](CCC1=CC=CC=C1)COS(=O)(=O)C2=CC=C(C=C2)C.
What is the InChIKey of [(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is GANCMZSHUYCKSF-QFIPXVFZSA-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-/m0/s1.
What are the key properties of [(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
[(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 434.70 g/mol, XLogP of not available, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12003300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).