2-ethyl-3-trihydroxysilylbenzenesulfonic acid

C8H12O6SSi — CID 169227932

IUPAC2-ethyl-3-trihydroxysilylbenzenesulfonic acid
SMILESCCc1c([Si](O)(O)O)cccc1S(=O)(=O)O
InChIInChI=1S/C8H12O6SSi/c1-2-6-7(15(9,10)11)4-3-5-8(6)16(12,13)14/h3-5,12-14H,2H2,1H3,(H,9,10,11)
InChIKeyTVRILQRRQMUTHO-UHFFFAOYSA-N
MW264.33 g/mol
LogP-1.38
Rot. Bonds3

About 2-ethyl-3-trihydroxysilylbenzenesulfonic acid

2-ethyl-3-trihydroxysilylbenzenesulfonic acid (PubChem CID 169227932) has the molecular formula C8H12O6SSi and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-ethyl-3-trihydroxysilylbenzenesulfonic acid.

Molecular Properties

Compound Name2-ethyl-3-trihydroxysilylbenzenesulfonic acid
PubChem CID169227932
Molecular FormulaC8H12O6SSi
Molecular Weight264.33 g/mol
Exact Mass264.01
IUPAC Name2-ethyl-3-trihydroxysilylbenzenesulfonic acid
SMILESCCc1c([Si](O)(O)O)cccc1S(=O)(=O)O
InChIInChI=1S/C8H12O6SSi/c1-2-6-7(15(9,10)11)4-3-5-8(6)16(12,13)14/h3-5,12-14H,2H2,1H3,(H,9,10,11)
InChIKeyTVRILQRRQMUTHO-UHFFFAOYSA-N
XLogP-1.38
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-(ethylamino)benzenesulfonic acid
CID 54128758
2-butyl-3-hydroxybenzenesulfonic acid
CID 45254674
potassium 2-dodecyl-3-sulfophenolate
CID 101301435
3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
2,3-diheptylbenzenesulfonic acid
CID 122610793
2,3-di(heptadecyl)benzenesulfonic acid
CID 122610837
3-ethyl-2-sulfanylbenzenesulfonic acid
CID 87251057
2-dodecyl-3-iodobenzenesulfonic acid
CID 91328043
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid
CID 87493292

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-trihydroxysilylbenzenesulfonic acid?
The IUPAC name of 2-ethyl-3-trihydroxysilylbenzenesulfonic acid (CID 169227932) is 2-ethyl-3-trihydroxysilylbenzenesulfonic acid.
What is the SMILES notation for 2-ethyl-3-trihydroxysilylbenzenesulfonic acid?
The canonical SMILES for 2-ethyl-3-trihydroxysilylbenzenesulfonic acid is CCc1c([Si](O)(O)O)cccc1S(=O)(=O)O.
What is the InChIKey of 2-ethyl-3-trihydroxysilylbenzenesulfonic acid?
The InChIKey is TVRILQRRQMUTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6SSi/c1-2-6-7(15(9,10)11)4-3-5-8(6)16(12,13)14/h3-5,12-14H,2H2,1H3,(H,9,10,11).
What are the key properties of 2-ethyl-3-trihydroxysilylbenzenesulfonic acid?
2-ethyl-3-trihydroxysilylbenzenesulfonic acid has a molecular weight of 264.33 g/mol, XLogP of -1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-trihydroxysilylbenzenesulfonic acid is sourced from PubChem (CID 169227932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).