4H-thieno[3,2-c]chromene-2-carboxylic acid

• ChemBase ID: 233935
• Molecular Formular: C12H8O3S
• Molecular Mass: 232.25512
• Monoisotopic Mass: 232.01941512
• SMILES: c12sc(cc1COc1c2cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)c1ccccc1OC2
• InChI: InChI=1S/C12H8O3S/c13-12(14)10-5-7-6-15-9-4-2-1-3-8(9)11(7)16-10/h1-5H,6H2,(H,13,14)
• InChIKey: ZMEWPWRPNHFDRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-thieno[3,2-c]chromene-2-carboxylic acid
• IUPAC Traditional name: 4H-thieno[3,2-c]chromene-2-carboxylic acid
• Synonyms: 4H-thieno[3,2-c]chromene-2-carboxylic acid

Database IDs

• CAS Number: 26268-04-2
• MDL Number: MFCD06335025
• PubChem SID: 164289845
• PubChem CID: 2113888

CALCULATED PROPERTIES

• Acid pKa: 3.3339515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6306092
• LogD (pH = 7.4): -0.6374878
• Log P: 2.7811975
• Molar Refractivity: 60.1422 cm^3
• Polarizability: 24.070673 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 3.463

Product Information

• Purity: 95%