2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid

C9H7F5O4S — CID 86278332

IUPAC2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(OCC(F)F)cccc1C(F)(F)F
InChIInChI=1S/C9H7F5O4S/c10-7(11)4-18-6-3-1-2-5(9(12,13)14)8(6)19(15,16)17/h1-3,7H,4H2,(H,15,16,17)
InChIKeyMGLIXTMHEDMOPB-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.60
Rot. Bonds4

About 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid

2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid (PubChem CID 86278332) has the molecular formula C9H7F5O4S and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid
PubChem CID86278332
Molecular FormulaC9H7F5O4S
Molecular Weight306.21 g/mol
Exact Mass306.00
IUPAC Name2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(OCC(F)F)cccc1C(F)(F)F
InChIInChI=1S/C9H7F5O4S/c10-7(11)4-18-6-3-1-2-5(9(12,13)14)8(6)19(15,16)17/h1-3,7H,4H2,(H,15,16,17)
InChIKeyMGLIXTMHEDMOPB-UHFFFAOYSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.60
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 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid (CID 86278332) is 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid is O=S(=O)(O)c1c(OCC(F)F)cccc1C(F)(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is MGLIXTMHEDMOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O4S/c10-7(11)4-18-6-3-1-2-5(9(12,13)14)8(6)19(15,16)17/h1-3,7H,4H2,(H,15,16,17).
What are the key properties of 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid?
2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 306.21 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 86278332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).