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

C9H9BrF3NO5S2 — CID 60950310

IUPAC5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(CCO)CC(F)(F)F)c(Br)s1
InChIInChI=1S/C9H9BrF3NO5S2/c10-7-6(3-5(20-7)8(16)17)21(18,19)14(1-2-15)4-9(11,12)13/h3,15H,1-2,4H2,(H,16,17)
InChIKeyNIKGAQOXFMNNHW-UHFFFAOYSA-N
MW412.21 g/mol
LogP1.75
Rot. Bonds6

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

5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 60950310) has the molecular formula C9H9BrF3NO5S2 and a molecular weight of 412.21 g/mol. Its IUPAC name is 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
PubChem CID60950310
Molecular FormulaC9H9BrF3NO5S2
Molecular Weight412.21 g/mol
Exact Mass410.91
IUPAC Name5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)N(CCO)CC(F)(F)F)c(Br)s1
InChIInChI=1S/C9H9BrF3NO5S2/c10-7-6(3-5(20-7)8(16)17)21(18,19)14(1-2-15)4-9(11,12)13/h3,15H,1-2,4H2,(H,16,17)
InChIKeyNIKGAQOXFMNNHW-UHFFFAOYSA-N
XLogP1.75
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid (CID 60950310) is 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)N(CCO)CC(F)(F)F)c(Br)s1.
What is the InChIKey of 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is NIKGAQOXFMNNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO5S2/c10-7-6(3-5(20-7)8(16)17)21(18,19)14(1-2-15)4-9(11,12)13/h3,15H,1-2,4H2,(H,16,17).
What are the key properties of 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid?
5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 412.21 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 60950310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).