3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid

C11H8F3NO4S2 — CID 63888759

IUPAC3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C11H8F3NO4S2/c12-11(13,14)5-15-21(18,19)9-6-3-1-2-4-7(6)20-8(9)10(16)17/h1-4,15H,5H2,(H,16,17)
InChIKeyIOHJGXNXNZCQIB-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.44
Rot. Bonds4

About 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid

3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 63888759) has the molecular formula C11H8F3NO4S2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID63888759
Molecular FormulaC11H8F3NO4S2
Molecular Weight339.32 g/mol
Exact Mass338.98
IUPAC Name3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C11H8F3NO4S2/c12-11(13,14)5-15-21(18,19)9-6-3-1-2-4-7(6)20-8(9)10(16)17/h1-4,15H,5H2,(H,16,17)
InChIKeyIOHJGXNXNZCQIB-UHFFFAOYSA-N
XLogP2.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 63888759) is 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1S(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is IOHJGXNXNZCQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO4S2/c12-11(13,14)5-15-21(18,19)9-6-3-1-2-4-7(6)20-8(9)10(16)17/h1-4,15H,5H2,(H,16,17).
What are the key properties of 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 339.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63888759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).