tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane

C23H30F2O3SSi — CID 173132149

IUPACtert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane
SMILESC/C(=C(\CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H30F2O3SSi/c1-16(17-8-11-19(12-9-17)29(5,26)27)20(15-28-30(6,7)23(2,3)4)18-10-13-21(24)22(25)14-18/h8-14H,15H2,1-7H3/b20-16-
InChIKeyLTWGKPJFWBMBPT-SILNSSARSA-N
MW452.64 g/mol
LogP6.32
Rot. Bonds6

About tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane

tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane (PubChem CID 173132149) has the molecular formula C23H30F2O3SSi and a molecular weight of 452.64 g/mol. Its IUPAC name is tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane
PubChem CID173132149
Molecular FormulaC23H30F2O3SSi
Molecular Weight452.64 g/mol
Exact Mass452.17
IUPAC Nametert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane
SMILESC/C(=C(\CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C23H30F2O3SSi/c1-16(17-8-11-19(12-9-17)29(5,26)27)20(15-28-30(6,7)23(2,3)4)18-10-13-21(24)22(25)14-18/h8-14H,15H2,1-7H3/b20-16-
InChIKeyLTWGKPJFWBMBPT-SILNSSARSA-N
XLogP6.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methanesulfonyl-phenyl)-3-phenyl-5H-[1,2]oxathiole 2-oxide
CID 11450459
[2,2-Difluoro-2-(4-methylphenyl)sulfanyl-1-phenylethoxy]-trimethylsilane
CID 132604593
4-(4-Methylsulfonylphenyl)-3-phenyl-5h-furan
CID 101000336
3-Phenyl-4-(trimethylsilyl)-3-butenyl 4-methylbenzenesulfonate
CID 5386719
(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol
CID 9950468
(Z)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol
CID 10520853
4-(4-Fluorophenyl)-1,1-dimethyl-5-(4-methylsulfonylphenyl)-2,3-dihydrosilole
CID 11999132
3-(4-Fluorophenyl)-1,1-dimethyl-4-(4-methylsulfonylphenyl)-2,5-dihydrosilole
CID 11999133
5-(4-Fluorophenyl)-1,1-dimethyl-4-(4-methylsulfonylphenyl)-2,3-dihydrosilole
CID 11999134
tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane
CID 15291756
(Z)-2-(3-fluorophenyl)-4-methyl-3-(4-methylsulfonylphenyl)pent-2-ene-1,4-diol
CID 15428513
(E)-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-ene-1,4-diol
CID 18768712

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane (CID 173132149) is tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane is C/C(=C(\CO[Si](C)(C)C(C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane?
The InChIKey is LTWGKPJFWBMBPT-SILNSSARSA-N. The full InChI is InChI=1S/C23H30F2O3SSi/c1-16(17-8-11-19(12-9-17)29(5,26)27)20(15-28-30(6,7)23(2,3)4)18-10-13-21(24)22(25)14-18/h8-14H,15H2,1-7H3/b20-16-.
What are the key properties of tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane?
tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane has a molecular weight of 452.64 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoxy]-dimethylsilane is sourced from PubChem (CID 173132149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).