4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid

C9H9F3O4S — CID 174921515

IUPAC4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
SMILESCCOc1ccc(S(=O)(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H9F3O4S/c1-2-16-8-4-3-6(17(13,14)15)5-7(8)9(10,11)12/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyVYQHAWGBRCJSMN-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.35
Rot. Bonds3

About 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid

4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid (PubChem CID 174921515) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
PubChem CID174921515
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid
SMILESCCOc1ccc(S(=O)(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H9F3O4S/c1-2-16-8-4-3-6(17(13,14)15)5-7(8)9(10,11)12/h3-5H,2H2,1H3,(H,13,14,15)
InChIKeyVYQHAWGBRCJSMN-UHFFFAOYSA-N
XLogP2.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbon dioxide;4-ethoxy-3-(trifluoromethyl)benzenesulfonyl chloride
CID 160634614
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
1-ethoxy-4-ethyl-2-(trifluoromethyl)benzene
CID 118314791
5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid
CID 102442046
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 121234937
4-ethoxybenzenesulfonic acid
CID 7013020
N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 100750932
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methylbenzenesulfonic acid
CID 87155483
1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[2-(methylsulfamoyl)ethyl]urea
CID 118777029
N-[4-[(3,4-diethoxyphenyl)sulfonylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 24604753
4-ethoxy-1-methoxy-2-(trifluoromethyl)benzene
CID 175522284

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid (CID 174921515) is 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid is CCOc1ccc(S(=O)(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is VYQHAWGBRCJSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c1-2-16-8-4-3-6(17(13,14)15)5-7(8)9(10,11)12/h3-5H,2H2,1H3,(H,13,14,15).
What are the key properties of 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid?
4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 270.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 174921515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).