(2Z)-6-hydroxy-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 61326
• Molecular Formular: C13H8O3S
• Molecular Mass: 244.26582
• Monoisotopic Mass: 244.01941512
• SMILES: C\1(=C\c2sccc2)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)O/C(=C\c1cccs1)/C2=O
• InChI: InChI=1S/C13H8O3S/c14-8-3-4-10-11(6-8)16-12(13(10)15)7-9-2-1-5-17-9/h1-7,14H/b12-7-
• InChIKey: WIIIBLSEONHCHJ-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-(thiophen-2-ylmethylidene)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
• Synonyms: (2Z)-6-Hydroxy-2-(2-thienylmethylene)-1-benzofuran-3(2H)-one; (2Z)-6-hydroxy-2-(thien-2-ylmethylene)-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD04065449; MFCD04165821
• PubChem SID: 162027067
• PubChem CID: 941256

CALCULATED PROPERTIES

• Acid pKa: 7.6504936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8085518
• LogD (pH = 7.4): 2.6197193
• Log P: 2.8115904
• Molar Refractivity: 65.9171 cm^3
• Polarizability: 24.54826 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.663

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%