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

C11H9F2NO4S2 — CID 115405540

IUPAC3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)NCC(F)F
InChIInChI=1S/C11H9F2NO4S2/c12-8(13)5-14-20(17,18)10-6-3-1-2-4-7(6)19-9(10)11(15)16/h1-4,8,14H,5H2,(H,15,16)
InChIKeyPUJKELBCPOODJC-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.14
Rot. Bonds5

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

3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 115405540) has the molecular formula C11H9F2NO4S2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
PubChem CID115405540
Molecular FormulaC11H9F2NO4S2
Molecular Weight321.33 g/mol
Exact Mass320.99
IUPAC Name3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccccc2c1S(=O)(=O)NCC(F)F
InChIInChI=1S/C11H9F2NO4S2/c12-8(13)5-14-20(17,18)10-6-3-1-2-4-7(6)19-9(10)11(15)16/h1-4,8,14H,5H2,(H,15,16)
InChIKeyPUJKELBCPOODJC-UHFFFAOYSA-N
XLogP2.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid (CID 115405540) is 3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccccc2c1S(=O)(=O)NCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is PUJKELBCPOODJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4S2/c12-8(13)5-14-20(17,18)10-6-3-1-2-4-7(6)19-9(10)11(15)16/h1-4,8,14H,5H2,(H,15,16).
What are the key properties of 3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid?
3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethylsulfamoyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 115405540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).