2,2-difluoroethyl thiophene-2-sulfonate

C6H6F2O3S2 — CID 169095947

IUPAC2,2-difluoroethyl thiophene-2-sulfonate
SMILESO=S(=O)(OCC(F)F)c1cccs1
InChIInChI=1S/C6H6F2O3S2/c7-5(8)4-11-13(9,10)6-2-1-3-12-6/h1-3,5H,4H2
InChIKeyXFRIWANWUUBNPT-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.72
Rot. Bonds4

About 2,2-difluoroethyl thiophene-2-sulfonate

2,2-difluoroethyl thiophene-2-sulfonate (PubChem CID 169095947) has the molecular formula C6H6F2O3S2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2,2-difluoroethyl thiophene-2-sulfonate.

Molecular Properties

Compound Name2,2-difluoroethyl thiophene-2-sulfonate
PubChem CID169095947
Molecular FormulaC6H6F2O3S2
Molecular Weight228.24 g/mol
Exact Mass227.97
IUPAC Name2,2-difluoroethyl thiophene-2-sulfonate
SMILESO=S(=O)(OCC(F)F)c1cccs1
InChIInChI=1S/C6H6F2O3S2/c7-5(8)4-11-13(9,10)6-2-1-3-12-6/h1-3,5H,4H2
InChIKeyXFRIWANWUUBNPT-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.72
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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Related Compounds

2-methylpropyl thiophene-2-sulfonate
CID 159006982
methyl thiophene-2-sulfonate
CID 56986285
2-(difluoromethylsulfonyl)thiophene
CID 82076235
thiophene-2-(18F)sulfonyl fluoride
CID 72736656
2-thiophen-2-ylsulfonylsulfonylthiophene
CID 141485126
N-(2-bromoethyl)-N-(2,2-difluoroethyl)thiophene-2-sulfonamide
CID 107492734
N-(1-methoxypropan-2-yl)thiophene-2-sulfonamide
CID 3781964
N-fluorothiophene-2-sulfonamide
CID 175398216
2-propan-2-ylsulfonylthiophene
CID 22953694
2-thiophen-2-ylsulfonylethanesulfonyl chloride
CID 12513886
sodium thiophene-2-sulfonic acid
CID 54603046
3-thiophen-2-ylsulfonylbutan-2-amine
CID 64645795

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl thiophene-2-sulfonate?
The IUPAC name of 2,2-difluoroethyl thiophene-2-sulfonate (CID 169095947) is 2,2-difluoroethyl thiophene-2-sulfonate.
What is the SMILES notation for 2,2-difluoroethyl thiophene-2-sulfonate?
The canonical SMILES for 2,2-difluoroethyl thiophene-2-sulfonate is O=S(=O)(OCC(F)F)c1cccs1.
What is the InChIKey of 2,2-difluoroethyl thiophene-2-sulfonate?
The InChIKey is XFRIWANWUUBNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O3S2/c7-5(8)4-11-13(9,10)6-2-1-3-12-6/h1-3,5H,4H2.
What are the key properties of 2,2-difluoroethyl thiophene-2-sulfonate?
2,2-difluoroethyl thiophene-2-sulfonate has a molecular weight of 228.24 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl thiophene-2-sulfonate is sourced from PubChem (CID 169095947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).