6-chloro-10,13-dioxa-4-thiatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-5-carboxylic acid

• ChemBase ID: 249551
• Molecular Formular: C11H7ClO4S
• Molecular Mass: 270.68888
• Monoisotopic Mass: 269.97535738
• SMILES: c1(sc2c(c1Cl)cc1c(c2)OCCO1)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)cc1c(c2)OCCO1
• InChI: InChI=1S/C11H7ClO4S/c12-9-5-3-6-7(16-2-1-15-6)4-8(5)17-10(9)11(13)14/h3-4H,1-2H2,(H,13,14)
• InChIKey: YANVGPUCJYUCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-10,13-dioxa-4-thiatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene-5-carboxylic acid
• IUPAC Traditional name: 6-chloro-10,13-dioxa-4-thiatricyclo[7.4.0.0^3,^7]trideca-1(9),2,5,7-tetraene-5-carboxylic acid
• Synonyms: 8-chloro-2,3-dihydrothieno[2,3-g][1,4]benzodioxine-7-carboxylic acid

Database IDs

• MDL Number: MFCD06655900
• PubChem SID: 164305461
• PubChem CID: 4962478

CALCULATED PROPERTIES

• Acid pKa: 3.217712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4958316
• LogD (pH = 7.4): -0.6858045
• Log P: 2.7564702
• Molar Refractivity: 62.2006 cm^3
• Polarizability: 25.148397 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 3.054

Product Information

• Purity: 95%