2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate

C8H9F3O3S2 — CID 78797367

IUPAC2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate
SMILESCc1cc(S(=O)(=O)OCC(F)(F)F)c(C)s1
InChIInChI=1S/C8H9F3O3S2/c1-5-3-7(6(2)15-5)16(12,13)14-4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyQJMJAHBTMHOYOE-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.63
Rot. Bonds3

About 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate

2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate (PubChem CID 78797367) has the molecular formula C8H9F3O3S2 and a molecular weight of 274.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate
PubChem CID78797367
Molecular FormulaC8H9F3O3S2
Molecular Weight274.29 g/mol
Exact Mass273.99
IUPAC Name2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate
SMILESCc1cc(S(=O)(=O)OCC(F)(F)F)c(C)s1
InChIInChI=1S/C8H9F3O3S2/c1-5-3-7(6(2)15-5)16(12,13)14-4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyQJMJAHBTMHOYOE-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate (CID 78797367) is 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate is Cc1cc(S(=O)(=O)OCC(F)(F)F)c(C)s1.
What is the InChIKey of 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate?
The InChIKey is QJMJAHBTMHOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3S2/c1-5-3-7(6(2)15-5)16(12,13)14-4-8(9,10)11/h3H,4H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate?
2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate has a molecular weight of 274.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,5-dimethylthiophene-3-sulfonate is sourced from PubChem (CID 78797367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).