2-({8-oxotetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl}sulfanyl)acetic acid

• ChemBase ID: 230826
• Molecular Formular: C19H12O3S
• Molecular Mass: 320.36178
• Monoisotopic Mass: 320.05071524
• SMILES: c12c3c4c(C(=O)c1cccc2c(SCC(=O)O)cc3)cccc4
• Canonical SMILES: OC(=O)CSc1ccc2c3c1cccc3C(=O)c1c2cccc1
• InChI: InChI=1S/C19H12O3S/c20-17(21)10-23-16-9-8-12-11-4-1-2-5-13(11)19(22)15-7-3-6-14(16)18(12)15/h1-9H,10H2,(H,20,21)
• InChIKey: QQRGUQLAJOQLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-oxotetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({8-oxotetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,9,11,13,15-octaen-14-yl}sulfanyl)acetic acid
• Synonyms: (7-Oxo-7H-benzo[de]anthracen-3-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 69658-13-5
• MDL Number: MFCD00021096
• PubChem SID: 164286736
• PubChem CID: 50603

CALCULATED PROPERTIES

• Acid pKa: 3.9316723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3157392
• LogD (pH = 7.4): 0.69398135
• Log P: 3.8909216
• Molar Refractivity: 91.153 cm^3
• Polarizability: 37.41282 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.041

Product Information

• Purity: 95%