4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

C11H15F2NO6S — CID 103091335

IUPAC4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCOCC(F)F)c1C(=O)O
InChIInChI=1S/C11H15F2NO6S/c1-6-9(11(15)16)10(7(2)20-6)21(17,18)14-3-4-19-5-8(12)13/h8,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyROFFTEBMVPRLSN-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.15
Rot. Bonds8

About 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid

4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 103091335) has the molecular formula C11H15F2NO6S and a molecular weight of 327.31 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
PubChem CID103091335
Molecular FormulaC11H15F2NO6S
Molecular Weight327.31 g/mol
Exact Mass327.06
IUPAC Name4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)NCCOCC(F)F)c1C(=O)O
InChIInChI=1S/C11H15F2NO6S/c1-6-9(11(15)16)10(7(2)20-6)21(17,18)14-3-4-19-5-8(12)13/h8,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyROFFTEBMVPRLSN-UHFFFAOYSA-N
XLogP1.15
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.15
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 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid (CID 103091335) is 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)NCCOCC(F)F)c1C(=O)O.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is ROFFTEBMVPRLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO6S/c1-6-9(11(15)16)10(7(2)20-6)21(17,18)14-3-4-19-5-8(12)13/h8,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid?
4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 327.31 g/mol, XLogP of 1.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)ethylsulfamoyl]-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 103091335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).