4-ethyl-2-triphenylsilylbenzenesulfonic acid

C26H24O3SSi — CID 87329786

IUPAC4-ethyl-2-triphenylsilylbenzenesulfonic acid
SMILESCCc1ccc(S(=O)(=O)O)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H24O3SSi/c1-2-21-18-19-25(30(27,28)29)26(20-21)31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,2H2,1H3,(H,27,28,29)
InChIKeySSKDRIRMNBYIFC-UHFFFAOYSA-N
MW444.63 g/mol
LogP2.87
Rot. Bonds6

About 4-ethyl-2-triphenylsilylbenzenesulfonic acid

4-ethyl-2-triphenylsilylbenzenesulfonic acid (PubChem CID 87329786) has the molecular formula C26H24O3SSi and a molecular weight of 444.63 g/mol. Its IUPAC name is 4-ethyl-2-triphenylsilylbenzenesulfonic acid.

Molecular Properties

Compound Name4-ethyl-2-triphenylsilylbenzenesulfonic acid
PubChem CID87329786
Molecular FormulaC26H24O3SSi
Molecular Weight444.63 g/mol
Exact Mass444.12
IUPAC Name4-ethyl-2-triphenylsilylbenzenesulfonic acid
SMILESCCc1ccc(S(=O)(=O)O)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H24O3SSi/c1-2-21-18-19-25(30(27,28)29)26(20-21)31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,2H2,1H3,(H,27,28,29)
InChIKeySSKDRIRMNBYIFC-UHFFFAOYSA-N
XLogP2.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-triphenylsilylbenzenesulfonic acid?
The IUPAC name of 4-ethyl-2-triphenylsilylbenzenesulfonic acid (CID 87329786) is 4-ethyl-2-triphenylsilylbenzenesulfonic acid.
What is the SMILES notation for 4-ethyl-2-triphenylsilylbenzenesulfonic acid?
The canonical SMILES for 4-ethyl-2-triphenylsilylbenzenesulfonic acid is CCc1ccc(S(=O)(=O)O)c([Si](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-ethyl-2-triphenylsilylbenzenesulfonic acid?
The InChIKey is SSKDRIRMNBYIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O3SSi/c1-2-21-18-19-25(30(27,28)29)26(20-21)31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,2H2,1H3,(H,27,28,29).
What are the key properties of 4-ethyl-2-triphenylsilylbenzenesulfonic acid?
4-ethyl-2-triphenylsilylbenzenesulfonic acid has a molecular weight of 444.63 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-triphenylsilylbenzenesulfonic acid is sourced from PubChem (CID 87329786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).