trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane

C43H50O5SSi — CID 58969726

IUPACtrimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OCc5ccc(CCC(C)(C)O[Si](C)(C)C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H50O5SSi/c1-32-9-25-40(26-10-32)49(44,45)41-27-23-39(24-28-41)47-38-21-17-36(18-22-38)43(4,5)35-15-19-37(20-16-35)46-31-34-13-11-33(12-14-34)29-30-42(2,3)48-50(6,7)8/h9-28H,29-31H2,1-8H3
InChIKeyQMYLOKPTRAULAZ-UHFFFAOYSA-N
MW707.02 g/mol
LogP11.09
Rot. Bonds14

About trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane

trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane (PubChem CID 58969726) has the molecular formula C43H50O5SSi and a molecular weight of 707.02 g/mol. Its IUPAC name is trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane.

Molecular Properties

Compound Nametrimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane
PubChem CID58969726
Molecular FormulaC43H50O5SSi
Molecular Weight707.02 g/mol
Exact Mass706.31
IUPAC Nametrimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OCc5ccc(CCC(C)(C)O[Si](C)(C)C)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C43H50O5SSi/c1-32-9-25-40(26-10-32)49(44,45)41-27-23-39(24-28-41)47-38-21-17-36(18-22-38)43(4,5)35-15-19-37(20-16-35)46-31-34-13-11-33(12-14-34)29-30-42(2,3)48-50(6,7)8/h9-28H,29-31H2,1-8H3
InChIKeyQMYLOKPTRAULAZ-UHFFFAOYSA-N
XLogP11.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane?
The IUPAC name of trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane (CID 58969726) is trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane.
What is the SMILES notation for trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane?
The canonical SMILES for trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane is Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(OCc5ccc(CCC(C)(C)O[Si](C)(C)C)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane?
The InChIKey is QMYLOKPTRAULAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50O5SSi/c1-32-9-25-40(26-10-32)49(44,45)41-27-23-39(24-28-41)47-38-21-17-36(18-22-38)43(4,5)35-15-19-37(20-16-35)46-31-34-13-11-33(12-14-34)29-30-42(2,3)48-50(6,7)8/h9-28H,29-31H2,1-8H3.
What are the key properties of trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane?
trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane has a molecular weight of 707.02 g/mol, XLogP of 11.09, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-methyl-4-[4-[[4-[2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]butan-2-yl]oxysilane is sourced from PubChem (CID 58969726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).