4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid

C12H14FNO4S — CID 80557257

IUPAC4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCOCCNC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO4S/c1-18-5-4-14-11(15)7-19-10-6-8(12(16)17)2-3-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQOFLODHPOYTHKW-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.38
Rot. Bonds7

About 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid

4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid (PubChem CID 80557257) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid
PubChem CID80557257
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid
SMILESCOCCNC(=O)CSc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO4S/c1-18-5-4-14-11(15)7-19-10-6-8(12(16)17)2-3-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQOFLODHPOYTHKW-UHFFFAOYSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid (CID 80557257) is 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid is COCCNC(=O)CSc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid?
The InChIKey is QOFLODHPOYTHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-18-5-4-14-11(15)7-19-10-6-8(12(16)17)2-3-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid?
4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoic acid is sourced from PubChem (CID 80557257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).