4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid

C9H11F2NO6S — CID 106168625

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C9H11F2NO6S/c1-5-7(2-6(18-5)8(14)15)19(16,17)12-3-9(10,11)4-13/h2,12-13H,3-4H2,1H3,(H,14,15)
InChIKeyXLVXIAGUQVYVGR-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.19
Rot. Bonds6

About 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid

4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid (PubChem CID 106168625) has the molecular formula C9H11F2NO6S and a molecular weight of 299.25 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
PubChem CID106168625
Molecular FormulaC9H11F2NO6S
Molecular Weight299.25 g/mol
Exact Mass299.03
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C9H11F2NO6S/c1-5-7(2-6(18-5)8(14)15)19(16,17)12-3-9(10,11)4-13/h2,12-13H,3-4H2,1H3,(H,14,15)
InChIKeyXLVXIAGUQVYVGR-UHFFFAOYSA-N
XLogP0.19
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid (CID 106168625) is 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1S(=O)(=O)NCC(F)(F)CO.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is XLVXIAGUQVYVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO6S/c1-5-7(2-6(18-5)8(14)15)19(16,17)12-3-9(10,11)4-13/h2,12-13H,3-4H2,1H3,(H,14,15).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid?
4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 106168625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).