methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate

C21H27NO4SSi — CID 134879537

IUPACmethyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate
SMILESCOC(=O)OC(/C=C/c1ccccc1)CS(=O)(=N[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C21H27NO4SSi/c1-25-21(23)26-19(16-15-18-11-7-5-8-12-18)17-27(24,22-28(2,3)4)20-13-9-6-10-14-20/h5-16,19H,17H2,1-4H3/b16-15+
InChIKeyOOCYKMSTFUDTSQ-FOCLMDBBSA-N
MW417.60 g/mol
LogP5.21
Rot. Bonds7

About methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate

methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate (PubChem CID 134879537) has the molecular formula C21H27NO4SSi and a molecular weight of 417.60 g/mol. Its IUPAC name is methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate.

Molecular Properties

Compound Namemethyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate
PubChem CID134879537
Molecular FormulaC21H27NO4SSi
Molecular Weight417.60 g/mol
Exact Mass417.14
IUPAC Namemethyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate
SMILESCOC(=O)OC(/C=C/c1ccccc1)CS(=O)(=N[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C21H27NO4SSi/c1-25-21(23)26-19(16-15-18-11-7-5-8-12-18)17-27(24,22-28(2,3)4)20-13-9-6-10-14-20/h5-16,19H,17H2,1-4H3/b16-15+
InChIKeyOOCYKMSTFUDTSQ-FOCLMDBBSA-N
XLogP5.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-5-(dimethylamino)-5-oxo-1-phenylpent-1-en-3-yl] methyl carbonate
CID 11150092
[(E,1R)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl] methyl carbonate
CID 71682922
[(E,1S)-1-(benzenesulfonyl)-3-phenylprop-2-enyl] acetate
CID 102182706
[(E,3R)-5-oxo-1-phenylpent-1-en-3-yl] acetate
CID 54768294
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
3-methoxypent-1-enylbenzene
CID 71364960
[(E,3R)-4,4-bis(benzenesulfonyl)-1-phenylpent-1-en-3-yl] acetate
CID 11488593
methyl (E,4R,5S)-5-hydroxy-4-methyl-3-oxo-7-phenylhept-6-enoate
CID 101199751
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254

Frequently Asked Questions

What is the IUPAC name of methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate?
The IUPAC name of methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate (CID 134879537) is methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate.
What is the SMILES notation for methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate?
The canonical SMILES for methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate is COC(=O)OC(/C=C/c1ccccc1)CS(=O)(=N[Si](C)(C)C)c1ccccc1.
What is the InChIKey of methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate?
The InChIKey is OOCYKMSTFUDTSQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H27NO4SSi/c1-25-21(23)26-19(16-15-18-11-7-5-8-12-18)17-27(24,22-28(2,3)4)20-13-9-6-10-14-20/h5-16,19H,17H2,1-4H3/b16-15+.
What are the key properties of methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate?
methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate has a molecular weight of 417.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(E)-4-phenyl-1-(S-phenyl-N-trimethylsilylsulfonimidoyl)but-3-en-2-yl] carbonate is sourced from PubChem (CID 134879537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).