trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate

C30H38O7S2Si — CID 59798411

IUPACtrimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
SMILESCOc1ccc(CCSC(Cc2ccc(CCOc3ccc(OS(C)(=O)=O)cc3)cc2)C(=O)O[Si](C)(C)C)cc1
InChIInChI=1S/C30H38O7S2Si/c1-34-26-12-10-24(11-13-26)19-21-38-29(30(31)37-40(3,4)5)22-25-8-6-23(7-9-25)18-20-35-27-14-16-28(17-15-27)36-39(2,32)33/h6-17,29H,18-22H2,1-5H3
InChIKeyJBUVLFIJDDHZIR-UHFFFAOYSA-N
MW602.85 g/mol
LogP5.92
Rot. Bonds15

About trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate

trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate (PubChem CID 59798411) has the molecular formula C30H38O7S2Si and a molecular weight of 602.85 g/mol. Its IUPAC name is trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate.

Molecular Properties

Compound Nametrimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
PubChem CID59798411
Molecular FormulaC30H38O7S2Si
Molecular Weight602.85 g/mol
Exact Mass602.18
IUPAC Nametrimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
SMILESCOc1ccc(CCSC(Cc2ccc(CCOc3ccc(OS(C)(=O)=O)cc3)cc2)C(=O)O[Si](C)(C)C)cc1
InChIInChI=1S/C30H38O7S2Si/c1-34-26-12-10-24(11-13-26)19-21-38-29(30(31)37-40(3,4)5)22-25-8-6-23(7-9-25)18-20-35-27-14-16-28(17-15-27)36-39(2,32)33/h6-17,29H,18-22H2,1-5H3
InChIKeyJBUVLFIJDDHZIR-UHFFFAOYSA-N
XLogP5.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 87500760
S-octyl (2S)-2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanethioate
CID 11643158
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
2-[2-(4-fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methylsulfonyloxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
CID 25094683
methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 86607523
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid
CID 143243275
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate
CID 22943532
3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid
CID 154176759
1-methoxy-4-(2-phenylethoxy)benzene
CID 101213669

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
The IUPAC name of trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate (CID 59798411) is trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate.
What is the SMILES notation for trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
The canonical SMILES for trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate is COc1ccc(CCSC(Cc2ccc(CCOc3ccc(OS(C)(=O)=O)cc3)cc2)C(=O)O[Si](C)(C)C)cc1.
What is the InChIKey of trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
The InChIKey is JBUVLFIJDDHZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O7S2Si/c1-34-26-12-10-24(11-13-26)19-21-38-29(30(31)37-40(3,4)5)22-25-8-6-23(7-9-25)18-20-35-27-14-16-28(17-15-27)36-39(2,32)33/h6-17,29H,18-22H2,1-5H3.
What are the key properties of trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate?
trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate has a molecular weight of 602.85 g/mol, XLogP of 5.92, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate is sourced from PubChem (CID 59798411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).