[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane

C26H36F2O4S2Si — CID 139706493

IUPAC[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(c1ccc(S(C)(=O)=O)cc1)C(C)SC(C)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C26H36F2O4S2Si/c1-7-35(8-2,9-3)32-25(20-10-13-22(14-11-20)34(6,29)30)18(4)33-19(5)26(17-31-26)23-15-12-21(27)16-24(23)28/h10-16,18-19,25H,7-9,17H2,1-6H3
InChIKeyUZFYQYWOPCPMAL-UHFFFAOYSA-N
MW542.79 g/mol
LogP6.87
Rot. Bonds12

About [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane

[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane (PubChem CID 139706493) has the molecular formula C26H36F2O4S2Si and a molecular weight of 542.79 g/mol. Its IUPAC name is [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane.

Molecular Properties

Compound Name[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane
PubChem CID139706493
Molecular FormulaC26H36F2O4S2Si
Molecular Weight542.79 g/mol
Exact Mass542.18
IUPAC Name[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane
SMILESCC[Si](CC)(CC)OC(c1ccc(S(C)(=O)=O)cc1)C(C)SC(C)C1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C26H36F2O4S2Si/c1-7-35(8-2,9-3)32-25(20-10-13-22(14-11-20)34(6,29)30)18(4)33-19(5)26(17-31-26)23-15-12-21(27)16-24(23)28/h10-16,18-19,25H,7-9,17H2,1-6H3
InChIKeyUZFYQYWOPCPMAL-UHFFFAOYSA-N
XLogP6.87
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.79
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[4-(2,4-Difluorophenyl)phenyl]sulfonylmethyl]phenyl]oxirane
CID 58378831
2-(3-Fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane
CID 118432373
2-(4-Methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432417
4-(3-Cyclopropylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
CID 118432469
4-[3-(Difluoromethyl)phenyl]sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
CID 118432487
2-(2-Fluoro-4-methylsulfonylphenyl)-4-methyl-4-(3-propan-2-ylphenyl)sulfonyloxane
CID 118432499
2-(4-Cyclopropylsulfonylphenyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118432511
4-[3-(Difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)-4-methyloxane
CID 118432556
2-(3-Fluoro-4-methylsulfonylphenyl)-4-methyl-3-(3-propan-2-ylphenyl)sulfonyloxane
CID 118456556
2-(3-Fluoro-4-methylsulfonylphenyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118456588
4-(3-Butan-2-yl-5-propan-2-ylphenyl)sulfonyl-2-(2-fluoro-4-methylsulfonylphenyl)-4-methyloxane
CID 123535794
4-[3-(Difluoromethyl)phenyl]sulfonyl-2-(3-fluoro-4-methylsulfonylphenyl)oxane
CID 123799176

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane?
The IUPAC name of [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane (CID 139706493) is [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane.
What is the SMILES notation for [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane?
The canonical SMILES for [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane is CC[Si](CC)(CC)OC(c1ccc(S(C)(=O)=O)cc1)C(C)SC(C)C1(c2ccc(F)cc2F)CO1.
What is the InChIKey of [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane?
The InChIKey is UZFYQYWOPCPMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O4S2Si/c1-7-35(8-2,9-3)32-25(20-10-13-22(14-11-20)34(6,29)30)18(4)33-19(5)26(17-31-26)23-15-12-21(27)16-24(23)28/h10-16,18-19,25H,7-9,17H2,1-6H3.
What are the key properties of [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane?
[2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane has a molecular weight of 542.79 g/mol, XLogP of 6.87, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(2,4-difluorophenyl)oxiran-2-yl]ethylsulfanyl]-1-(4-methylsulfonylphenyl)propoxy]-triethylsilane is sourced from PubChem (CID 139706493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).