5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid

C8H7F3O6S — CID 106704914

IUPAC5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)COCC(F)(F)F)o1
InChIInChI=1S/C8H7F3O6S/c9-8(10,11)3-16-4-18(14,15)6-2-1-5(17-6)7(12)13/h1-2H,3-4H2,(H,12,13)
InChIKeyDUNXXGLNSURAMM-UHFFFAOYSA-N
MW288.20 g/mol
LogP1.29
Rot. Bonds5

About 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid

5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid (PubChem CID 106704914) has the molecular formula C8H7F3O6S and a molecular weight of 288.20 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid
PubChem CID106704914
Molecular FormulaC8H7F3O6S
Molecular Weight288.20 g/mol
Exact Mass287.99
IUPAC Name5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(S(=O)(=O)COCC(F)(F)F)o1
InChIInChI=1S/C8H7F3O6S/c9-8(10,11)3-16-4-18(14,15)6-2-1-5(17-6)7(12)13/h1-2H,3-4H2,(H,12,13)
InChIKeyDUNXXGLNSURAMM-UHFFFAOYSA-N
XLogP1.29
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid (CID 106704914) is 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid is O=C(O)c1ccc(S(=O)(=O)COCC(F)(F)F)o1.
What is the InChIKey of 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid?
The InChIKey is DUNXXGLNSURAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O6S/c9-8(10,11)3-16-4-18(14,15)6-2-1-5(17-6)7(12)13/h1-2H,3-4H2,(H,12,13).
What are the key properties of 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid?
5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid has a molecular weight of 288.20 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxymethylsulfonyl)furan-2-carboxylic acid is sourced from PubChem (CID 106704914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).