[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate

C23H33IO4SSi — CID 87332383

IUPAC[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@H](CI)CC(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H33IO4SSi/c1-5-30(6-2,7-3)28-21(18-24)17-23(20-11-9-8-10-12-20)27-29(25,26)22-15-13-19(4)14-16-22/h8-16,21,23H,5-7,17-18H2,1-4H3/t21-,23?/m0/s1
InChIKeyNMGQNOSBWOBAMJ-BBQAJUCSSA-N
MW560.57 g/mol
LogP6.66
Rot. Bonds12

About [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate

[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate (PubChem CID 87332383) has the molecular formula C23H33IO4SSi and a molecular weight of 560.57 g/mol. Its IUPAC name is [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate
PubChem CID87332383
Molecular FormulaC23H33IO4SSi
Molecular Weight560.57 g/mol
Exact Mass560.09
IUPAC Name[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate
SMILESCC[Si](CC)(CC)O[C@H](CI)CC(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C23H33IO4SSi/c1-5-30(6-2,7-3)28-21(18-24)17-23(20-11-9-8-10-12-20)27-29(25,26)22-15-13-19(4)14-16-22/h8-16,21,23H,5-7,17-18H2,1-4H3/t21-,23?/m0/s1
InChIKeyNMGQNOSBWOBAMJ-BBQAJUCSSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.57
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-phenyl-2-triethylsilyloxybutyl) 4-methylbenzenesulfonate
CID 87701152
[(2R)-4-phenyl-2-triethylsilyloxybutyl] 4-methylbenzenesulfonate
CID 87332090
1-[[(1S,3R)-3-(2-bromoethoxy)-4-iodo-1-phenylbutoxy]methylsulfonyl]-4-methylbenzene
CID 166448872
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
CID 159412825
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591
benzhydryl (2S)-2-(4-methylphenyl)sulfonyloxypropanoate
CID 14402818
[2-(2-methoxypropan-2-yloxy)-2-phenylethyl] 4-methylbenzenesulfonate
CID 87788497
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
1-phenylnonan-3-yl 4-methylbenzenesulfonate
CID 102579400
1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
CID 102213443

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate (CID 87332383) is [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate is CC[Si](CC)(CC)O[C@H](CI)CC(OS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
The InChIKey is NMGQNOSBWOBAMJ-BBQAJUCSSA-N. The full InChI is InChI=1S/C23H33IO4SSi/c1-5-30(6-2,7-3)28-21(18-24)17-23(20-11-9-8-10-12-20)27-29(25,26)22-15-13-19(4)14-16-22/h8-16,21,23H,5-7,17-18H2,1-4H3/t21-,23?/m0/s1.
What are the key properties of [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate?
[(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate has a molecular weight of 560.57 g/mol, XLogP of 6.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-iodo-1-phenyl-3-triethylsilyloxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87332383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).