4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid

C9H9F3O4S — CID 139882989

IUPAC4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O4S/c10-9(11,12)6-16-5-7-1-3-8(4-2-7)17(13,14)15/h1-4H,5-6H2,(H,13,14,15)
InChIKeyNIACNHBDILRVGX-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.01
Rot. Bonds4

About 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid

4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid (PubChem CID 139882989) has the molecular formula C9H9F3O4S and a molecular weight of 270.23 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid
PubChem CID139882989
Molecular FormulaC9H9F3O4S
Molecular Weight270.23 g/mol
Exact Mass270.02
IUPAC Name4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O4S/c10-9(11,12)6-16-5-7-1-3-8(4-2-7)17(13,14)15/h1-4H,5-6H2,(H,13,14,15)
InChIKeyNIACNHBDILRVGX-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid?
The IUPAC name of 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid (CID 139882989) is 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid?
The InChIKey is NIACNHBDILRVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S/c10-9(11,12)6-16-5-7-1-3-8(4-2-7)17(13,14)15/h1-4H,5-6H2,(H,13,14,15).
What are the key properties of 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid?
4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid has a molecular weight of 270.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxymethyl)benzenesulfonic acid is sourced from PubChem (CID 139882989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).