11-chloro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8,11-tetraene

• ChemBase ID: 113820
• Molecular Formular: C8H4ClNO2S
• Molecular Mass: 213.64086
• Monoisotopic Mass: 212.96512705
• SMILES: n1c(sc2c1cc1c(c2)OCO1)Cl
• Canonical SMILES: Clc1sc2c(n1)cc1c(c2)OCO1
• InChI: InChI=1S/C8H4ClNO2S/c9-8-10-4-1-5-6(12-3-11-5)2-7(4)13-8/h1-2H,3H2
• InChIKey: WZRZVJFFQLMHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-chloro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraene
• IUPAC Traditional name: 11-chloro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraene
• Synonyms: 6-Chloro[1,3]dioxolo[4,5-f][1,3]benzothiazole

Database IDs

• MDL Number: MFCD04448823
• PubChem SID: 162098813
• PubChem CID: 2049884

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6507103
• LogD (pH = 7.4): 2.6507194
• Log P: 2.6507196
• Molar Refractivity: 47.9215 cm^3
• Polarizability: 20.117607 Å^3
• Polar Surface Area: 31.35 Å^2

PROPERTIES

Physical Property

• Partition Coefficient: 2.655

Product Information

• Purity: 95+%