2,4,6-triethoxybenzenesulfonic acid

C12H18O6S — CID 18740201

IUPAC2,4,6-triethoxybenzenesulfonic acid
SMILESCCOc1cc(OCC)c(S(=O)(=O)O)c(OCC)c1
InChIInChI=1S/C12H18O6S/c1-4-16-9-7-10(17-5-2)12(19(13,14)15)11(8-9)18-6-3/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyMCRGETXDQPIYLC-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.13
Rot. Bonds7

About 2,4,6-triethoxybenzenesulfonic acid

2,4,6-triethoxybenzenesulfonic acid (PubChem CID 18740201) has the molecular formula C12H18O6S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2,4,6-triethoxybenzenesulfonic acid.

Molecular Properties

Compound Name2,4,6-triethoxybenzenesulfonic acid
PubChem CID18740201
Molecular FormulaC12H18O6S
Molecular Weight290.34 g/mol
Exact Mass290.08
IUPAC Name2,4,6-triethoxybenzenesulfonic acid
SMILESCCOc1cc(OCC)c(S(=O)(=O)O)c(OCC)c1
InChIInChI=1S/C12H18O6S/c1-4-16-9-7-10(17-5-2)12(19(13,14)15)11(8-9)18-6-3/h7-8H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyMCRGETXDQPIYLC-UHFFFAOYSA-N
XLogP2.13
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxybenzenesulfonic acid
CID 7013020
4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
tris(2,4,6-triethoxyphenyl)sulfanium acetate
CID 161016297
1-(2,4-diethoxy-6-hydroxyphenyl)ethanone
CID 819891
(2,4,6-triethoxyphenyl)methanamine
CID 95421482
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
lithium (2,3,4,6-tetramethylphenyl)-(2,4,6-triethoxyphenyl)phosphanylmethanone
CID 18514443
2,4-diethoxy-N,N-diethyl-6-sulfamoylbenzamide
CID 23353685
5-bromo-2-ethoxybenzenesulfonic acid;hydrochloride
CID 174820450
4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
CID 4082127
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
CID 174921515

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triethoxybenzenesulfonic acid?
The IUPAC name of 2,4,6-triethoxybenzenesulfonic acid (CID 18740201) is 2,4,6-triethoxybenzenesulfonic acid.
What is the SMILES notation for 2,4,6-triethoxybenzenesulfonic acid?
The canonical SMILES for 2,4,6-triethoxybenzenesulfonic acid is CCOc1cc(OCC)c(S(=O)(=O)O)c(OCC)c1.
What is the InChIKey of 2,4,6-triethoxybenzenesulfonic acid?
The InChIKey is MCRGETXDQPIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S/c1-4-16-9-7-10(17-5-2)12(19(13,14)15)11(8-9)18-6-3/h7-8H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of 2,4,6-triethoxybenzenesulfonic acid?
2,4,6-triethoxybenzenesulfonic acid has a molecular weight of 290.34 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triethoxybenzenesulfonic acid is sourced from PubChem (CID 18740201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).