5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid

C8H7BrF3NO4S2 — CID 60892129

IUPAC5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C8H7BrF3NO4S2/c1-13(3-8(10,11)12)19(16,17)5-2-4(7(14)15)18-6(5)9/h2H,3H2,1H3,(H,14,15)
InChIKeyJMIWUFSRVDFEAT-UHFFFAOYSA-N
MW382.18 g/mol
LogP2.39
Rot. Bonds4

About 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid

5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 60892129) has the molecular formula C8H7BrF3NO4S2 and a molecular weight of 382.18 g/mol. Its IUPAC name is 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID60892129
Molecular FormulaC8H7BrF3NO4S2
Molecular Weight382.18 g/mol
Exact Mass380.90
IUPAC Name5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESCN(CC(F)(F)F)S(=O)(=O)c1cc(C(=O)O)sc1Br
InChIInChI=1S/C8H7BrF3NO4S2/c1-13(3-8(10,11)12)19(16,17)5-2-4(7(14)15)18-6(5)9/h2H,3H2,1H3,(H,14,15)
InChIKeyJMIWUFSRVDFEAT-UHFFFAOYSA-N
XLogP2.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (CID 60892129) is 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is CN(CC(F)(F)F)S(=O)(=O)c1cc(C(=O)O)sc1Br.
What is the InChIKey of 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is JMIWUFSRVDFEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO4S2/c1-13(3-8(10,11)12)19(16,17)5-2-4(7(14)15)18-6(5)9/h2H,3H2,1H3,(H,14,15).
What are the key properties of 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 382.18 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[methyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 60892129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).