tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane

C23H32O3SSi — CID 91269358

IUPACtert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane
SMILESC=C(c1ccc(S(C)(=O)=O)cc1)C(CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H32O3SSi/c1-18(19-13-15-21(16-14-19)27(5,24)25)22(20-11-9-8-10-12-20)17-26-28(6,7)23(2,3)4/h8-16,22H,1,17H2,2-7H3
InChIKeyPOAMEAFPQQRGBB-UHFFFAOYSA-N
MW416.66 g/mol
LogP5.91
Rot. Bonds7

About tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane

tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane (PubChem CID 91269358) has the molecular formula C23H32O3SSi and a molecular weight of 416.66 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane
PubChem CID91269358
Molecular FormulaC23H32O3SSi
Molecular Weight416.66 g/mol
Exact Mass416.18
IUPAC Nametert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane
SMILESC=C(c1ccc(S(C)(=O)=O)cc1)C(CO[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C23H32O3SSi/c1-18(19-13-15-21(16-14-19)27(5,24)25)22(20-11-9-8-10-12-20)17-26-28(6,7)23(2,3)4/h8-16,22H,1,17H2,2-7H3
InChIKeyPOAMEAFPQQRGBB-UHFFFAOYSA-N
XLogP5.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.66
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-4-(trimethylsilyl)-3-butenyl 4-methylbenzenesulfonate
CID 5386719
3-Phenylbutyl tosylate
CID 12927330
2-Phenylpropyl 4-methylbenzene-1-sulfonate
CID 13791930
Toluene-4-sulfonic acid (S)-2-phenyl-propyl ester
CID 13791931
tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane
CID 15291756
Tert-butyl-dimethyl-[5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane
CID 53810348
(Z)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol
CID 57567205
(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-en-1-ol
CID 68659193
4-(Tert-butyl-dimethyl-silanyloxy)-3-(3,4-difluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-but-2-en-1-ol
CID 68659195
4-(3-fluorophenyl)-2,2-dimethyl-3-(4-methylsulfonylphenyl)-3H-furan
CID 69329400
(Z)-5-[dimethyl-[(2-methylpropan-2-yl)oxy]silyl]-4-(3-fluorophenyl)-2-methyl-3-(4-methylsulfonylphenyl)pent-3-en-2-ol
CID 69570403
4-(3-Fluorophenyl)-3-(4-methylsulfonylphenyl)-2,3-dihydrofuran
CID 70095979

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane (CID 91269358) is tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane is C=C(c1ccc(S(C)(=O)=O)cc1)C(CO[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane?
The InChIKey is POAMEAFPQQRGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3SSi/c1-18(19-13-15-21(16-14-19)27(5,24)25)22(20-11-9-8-10-12-20)17-26-28(6,7)23(2,3)4/h8-16,22H,1,17H2,2-7H3.
What are the key properties of tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane?
tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane has a molecular weight of 416.66 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[3-(4-methylsulfonylphenyl)-2-phenylbut-3-enoxy]silane is sourced from PubChem (CID 91269358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).