1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid

C9H8F4O4S — CID 59724393

IUPAC1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid
SMILESCc1ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C9H8F4O4S/c1-6-2-4-7(5-3-6)17-8(10,11)9(12,13)18(14,15)16/h2-5H,1H3,(H,14,15,16)
InChIKeySGIOCGKONRSAHZ-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.45
Rot. Bonds4

About 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid (PubChem CID 59724393) has the molecular formula C9H8F4O4S and a molecular weight of 288.22 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid
PubChem CID59724393
Molecular FormulaC9H8F4O4S
Molecular Weight288.22 g/mol
Exact Mass288.01
IUPAC Name1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid
SMILESCc1ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C9H8F4O4S/c1-6-2-4-7(5-3-6)17-8(10,11)9(12,13)18(14,15)16/h2-5H,1H3,(H,14,15,16)
InChIKeySGIOCGKONRSAHZ-UHFFFAOYSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_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 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid (CID 59724393) is 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid is Cc1ccc(OC(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid?
The InChIKey is SGIOCGKONRSAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O4S/c1-6-2-4-7(5-3-6)17-8(10,11)9(12,13)18(14,15)16/h2-5H,1H3,(H,14,15,16).
What are the key properties of 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid has a molecular weight of 288.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(4-methylphenoxy)ethanesulfonic acid is sourced from PubChem (CID 59724393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).