4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid

C13H17F3O5S — CID 57275483

IUPAC4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CCOCCOCC(F)(F)F
InChIInChI=1S/C13H17F3O5S/c1-10-2-3-12(22(17,18)19)8-11(10)4-5-20-6-7-21-9-13(14,15)16/h2-3,8H,4-7,9H2,1H3,(H,17,18,19)
InChIKeyOCPRLCRRZVZOBQ-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.38
Rot. Bonds8

About 4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid

4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid (PubChem CID 57275483) has the molecular formula C13H17F3O5S and a molecular weight of 342.34 g/mol. Its IUPAC name is 4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid
PubChem CID57275483
Molecular FormulaC13H17F3O5S
Molecular Weight342.34 g/mol
Exact Mass342.07
IUPAC Name4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CCOCCOCC(F)(F)F
InChIInChI=1S/C13H17F3O5S/c1-10-2-3-12(22(17,18)19)8-11(10)4-5-20-6-7-21-9-13(14,15)16/h2-3,8H,4-7,9H2,1H3,(H,17,18,19)
InChIKeyOCPRLCRRZVZOBQ-UHFFFAOYSA-N
XLogP2.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid (CID 57275483) is 4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1CCOCCOCC(F)(F)F.
What is the InChIKey of 4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid?
The InChIKey is OCPRLCRRZVZOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O5S/c1-10-2-3-12(22(17,18)19)8-11(10)4-5-20-6-7-21-9-13(14,15)16/h2-3,8H,4-7,9H2,1H3,(H,17,18,19).
What are the key properties of 4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid?
4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid has a molecular weight of 342.34 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethyl]benzenesulfonic acid is sourced from PubChem (CID 57275483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).