5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

C11H9FN2O5S — CID 43140872

IUPAC5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESN#CCNC(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H9FN2O5S/c12-9-2-1-7(5-8(9)11(16)17)20(18,19)6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17)
InChIKeyHHPMMFFMASMTGZ-UHFFFAOYSA-N
MW300.27 g/mol
LogP-0.06
Rot. Bonds5

About 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid

5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (PubChem CID 43140872) has the molecular formula C11H9FN2O5S and a molecular weight of 300.27 g/mol. Its IUPAC name is 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
PubChem CID43140872
Molecular FormulaC11H9FN2O5S
Molecular Weight300.27 g/mol
Exact Mass300.02
IUPAC Name5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
SMILESN#CCNC(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H9FN2O5S/c12-9-2-1-7(5-8(9)11(16)17)20(18,19)6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17)
InChIKeyHHPMMFFMASMTGZ-UHFFFAOYSA-N
XLogP-0.06
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid (CID 43140872) is 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is N#CCNC(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is HHPMMFFMASMTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O5S/c12-9-2-1-7(5-8(9)11(16)17)20(18,19)6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17).
What are the key properties of 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid?
5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 300.27 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 43140872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).