4-methylbenzenesulfonic acid;tetraethyl silicate

C15H28O7SSi — CID 91668052

IUPAC4-methylbenzenesulfonic acid;tetraethyl silicate
SMILESCCO[Si](OCC)(OCC)OCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H20O4Si.C7H8O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyNFFZHBSSYNUVQQ-UHFFFAOYSA-N
MW380.54 g/mol
LogP2.81
Rot. Bonds9

About 4-methylbenzenesulfonic acid;tetraethyl silicate

4-methylbenzenesulfonic acid;tetraethyl silicate (PubChem CID 91668052) has the molecular formula C15H28O7SSi and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;tetraethyl silicate.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;tetraethyl silicate
PubChem CID91668052
Molecular FormulaC15H28O7SSi
Molecular Weight380.54 g/mol
Exact Mass380.13
IUPAC Name4-methylbenzenesulfonic acid;tetraethyl silicate
SMILESCCO[Si](OCC)(OCC)OCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H20O4Si.C7H8O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyNFFZHBSSYNUVQQ-UHFFFAOYSA-N
XLogP2.81
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;tetraethyl silicate?
The IUPAC name of 4-methylbenzenesulfonic acid;tetraethyl silicate (CID 91668052) is 4-methylbenzenesulfonic acid;tetraethyl silicate.
What is the SMILES notation for 4-methylbenzenesulfonic acid;tetraethyl silicate?
The canonical SMILES for 4-methylbenzenesulfonic acid;tetraethyl silicate is CCO[Si](OCC)(OCC)OCC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;tetraethyl silicate?
The InChIKey is NFFZHBSSYNUVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20O4Si.C7H8O3S/c1-5-9-13(10-6-2,11-7-3)12-8-4;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;tetraethyl silicate?
4-methylbenzenesulfonic acid;tetraethyl silicate has a molecular weight of 380.54 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;tetraethyl silicate is sourced from PubChem (CID 91668052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).