3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid

C13H12FNO5S — CID 79177687

IUPAC3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid
SMILESCN(Cc1ccoc1)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H12FNO5S/c1-15(7-9-4-5-20-8-9)21(18,19)12-3-2-10(13(16)17)6-11(12)14/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyNZTBWGDJCIICIJ-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.94
Rot. Bonds5

About 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid

3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid (PubChem CID 79177687) has the molecular formula C13H12FNO5S and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid
PubChem CID79177687
Molecular FormulaC13H12FNO5S
Molecular Weight313.31 g/mol
Exact Mass313.04
IUPAC Name3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid
SMILESCN(Cc1ccoc1)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H12FNO5S/c1-15(7-9-4-5-20-8-9)21(18,19)12-3-2-10(13(16)17)6-11(12)14/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyNZTBWGDJCIICIJ-UHFFFAOYSA-N
XLogP1.94
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid (CID 79177687) is 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid is CN(Cc1ccoc1)S(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid?
The InChIKey is NZTBWGDJCIICIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO5S/c1-15(7-9-4-5-20-8-9)21(18,19)12-3-2-10(13(16)17)6-11(12)14/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid?
3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[furan-3-ylmethyl(methyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 79177687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).