5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid

C9H9BrF3NO6S — CID 63827504

IUPAC5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCOCC(F)(F)F)c(Br)o1
InChIInChI=1S/C9H9BrF3NO6S/c10-7-6(3-5(20-7)8(15)16)21(17,18)14-1-2-19-4-9(11,12)13/h3,14H,1-2,4H2,(H,15,16)
InChIKeyPXRNTDHRLBHQCC-UHFFFAOYSA-N
MW396.14 g/mol
LogP1.60
Rot. Bonds7

About 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid

5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid (PubChem CID 63827504) has the molecular formula C9H9BrF3NO6S and a molecular weight of 396.14 g/mol. Its IUPAC name is 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid
PubChem CID63827504
Molecular FormulaC9H9BrF3NO6S
Molecular Weight396.14 g/mol
Exact Mass394.93
IUPAC Name5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCOCC(F)(F)F)c(Br)o1
InChIInChI=1S/C9H9BrF3NO6S/c10-7-6(3-5(20-7)8(15)16)21(17,18)14-1-2-19-4-9(11,12)13/h3,14H,1-2,4H2,(H,15,16)
InChIKeyPXRNTDHRLBHQCC-UHFFFAOYSA-N
XLogP1.60
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.14
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid (CID 63827504) is 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)NCCOCC(F)(F)F)c(Br)o1.
What is the InChIKey of 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid?
The InChIKey is PXRNTDHRLBHQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO6S/c10-7-6(3-5(20-7)8(15)16)21(17,18)14-1-2-19-4-9(11,12)13/h3,14H,1-2,4H2,(H,15,16).
What are the key properties of 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid?
5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid has a molecular weight of 396.14 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 63827504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).