5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid

C12H15NO6S — CID 80714939

IUPAC5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C12H15NO6S/c1-6-11(5-10(18-6)12(14)15)20(16,17)13-8-4-7-2-3-9(8)19-7/h5,7-9,13H,2-4H2,1H3,(H,14,15)
InChIKeyJVXHPDZOLDOCGN-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.88
Rot. Bonds4

About 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid

5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid (PubChem CID 80714939) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
PubChem CID80714939
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)NC1CC2CCC1O2
InChIInChI=1S/C12H15NO6S/c1-6-11(5-10(18-6)12(14)15)20(16,17)13-8-4-7-2-3-9(8)19-7/h5,7-9,13H,2-4H2,1H3,(H,14,15)
InChIKeyJVXHPDZOLDOCGN-UHFFFAOYSA-N
XLogP0.88
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid (CID 80714939) is 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1S(=O)(=O)NC1CC2CCC1O2.
What is the InChIKey of 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid?
The InChIKey is JVXHPDZOLDOCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-6-11(5-10(18-6)12(14)15)20(16,17)13-8-4-7-2-3-9(8)19-7/h5,7-9,13H,2-4H2,1H3,(H,14,15).
What are the key properties of 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid?
5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylsulfamoyl)furan-2-carboxylic acid is sourced from PubChem (CID 80714939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).