4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid

C13H16FNO5S — CID 80548994

IUPAC4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
SMILESCOCCNC(=O)C(C)S(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO5S/c1-8(12(16)15-5-6-20-2)21(19)11-7-9(13(17)18)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWBLRZNWBDLXKNK-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.78
Rot. Bonds7

About 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid

4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid (PubChem CID 80548994) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
PubChem CID80548994
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid
SMILESCOCCNC(=O)C(C)S(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO5S/c1-8(12(16)15-5-6-20-2)21(19)11-7-9(13(17)18)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWBLRZNWBDLXKNK-UHFFFAOYSA-N
XLogP0.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The IUPAC name of 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid (CID 80548994) is 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid is COCCNC(=O)C(C)S(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
The InChIKey is WBLRZNWBDLXKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8(12(16)15-5-6-20-2)21(19)11-7-9(13(17)18)3-4-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid?
4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfinylbenzoic acid is sourced from PubChem (CID 80548994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).