8-chloro-4H-thieno[3,2-c]chromene-2-carbaldehyde

• ChemBase ID: 86060
• Molecular Formular: C12H7ClO2S
• Molecular Mass: 250.70078
• Monoisotopic Mass: 249.98552814
• SMILES: s1c2c(cc1C=O)COc1c2cc(cc1)Cl
• Canonical SMILES: O=Cc1cc2c(s1)c1cc(Cl)ccc1OC2
• InChI: InChI=1S/C12H7ClO2S/c13-8-1-2-11-10(4-8)12-7(6-15-11)3-9(5-14)16-12/h1-5H,6H2
• InChIKey: XXDVPOYQPCCYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4H-thieno[3,2-c]chromene-2-carbaldehyde
• IUPAC Traditional name: 8-chloro-4H-thieno[3,2-c]chromene-2-carbaldehyde
• Synonyms: 8-chloro-4H-thieno[3,2-c]chromene-2-carboxaldehyde

Database IDs

• MDL Number: MFCD02090164
• PubChem SID: 162073176
• PubChem CID: 4078699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4401617
• LogD (pH = 7.4): 3.4401617
• Log P: 3.4401617
• Molar Refractivity: 64.2748 cm^3
• Polarizability: 25.495777 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true