2-(1,1,2-trifluoroethyl)benzenesulfonic acid

C8H7F3O3S — CID 88644811

IUPAC2-(1,1,2-trifluoroethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C(F)(F)CF
InChIInChI=1S/C8H7F3O3S/c9-5-8(10,11)6-3-1-2-4-7(6)15(12,13)14/h1-4H,5H2,(H,12,13,14)
InChIKeyIPHLCRARURLVRU-UHFFFAOYSA-N
MW240.20 g/mol
LogP1.99
Rot. Bonds3

About 2-(1,1,2-trifluoroethyl)benzenesulfonic acid

2-(1,1,2-trifluoroethyl)benzenesulfonic acid (PubChem CID 88644811) has the molecular formula C8H7F3O3S and a molecular weight of 240.20 g/mol. Its IUPAC name is 2-(1,1,2-trifluoroethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(1,1,2-trifluoroethyl)benzenesulfonic acid
PubChem CID88644811
Molecular FormulaC8H7F3O3S
Molecular Weight240.20 g/mol
Exact Mass240.01
IUPAC Name2-(1,1,2-trifluoroethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1C(F)(F)CF
InChIInChI=1S/C8H7F3O3S/c9-5-8(10,11)6-3-1-2-4-7(6)15(12,13)14/h1-4H,5H2,(H,12,13,14)
InChIKeyIPHLCRARURLVRU-UHFFFAOYSA-N
XLogP1.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1,1,2-trifluoroethyl)benzenesulfonic acid?
The IUPAC name of 2-(1,1,2-trifluoroethyl)benzenesulfonic acid (CID 88644811) is 2-(1,1,2-trifluoroethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(1,1,2-trifluoroethyl)benzenesulfonic acid?
The canonical SMILES for 2-(1,1,2-trifluoroethyl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1C(F)(F)CF.
What is the InChIKey of 2-(1,1,2-trifluoroethyl)benzenesulfonic acid?
The InChIKey is IPHLCRARURLVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3S/c9-5-8(10,11)6-3-1-2-4-7(6)15(12,13)14/h1-4H,5H2,(H,12,13,14).
What are the key properties of 2-(1,1,2-trifluoroethyl)benzenesulfonic acid?
2-(1,1,2-trifluoroethyl)benzenesulfonic acid has a molecular weight of 240.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2-trifluoroethyl)benzenesulfonic acid is sourced from PubChem (CID 88644811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).