2-ethyl-3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonyl chloride

• ChemBase ID: 113437
• Molecular Formular: C13H10ClNO3S
• Molecular Mass: 295.7414
• Monoisotopic Mass: 295.00699187
• SMILES: n1(c(=O)c2c3c1ccc(S(=O)(=O)Cl)c3ccc2)CC
• Canonical SMILES: CCn1c2ccc(c3c2c(c1=O)ccc3)S(=O)(=O)Cl
• InChI: InChI=1S/C13H10ClNO3S/c1-2-15-10-6-7-11(19(14,17)18)8-4-3-5-9(12(8)10)13(15)16/h3-7H,2H2,1H3
• InChIKey: YHNPFOVWPDMOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-9-sulfonyl chloride
• IUPAC Traditional name: 2-ethyl-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-9-sulfonyl chloride
• Synonyms: 1-Ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD02656057
• PubChem SID: 162098391
• PubChem CID: 2770826

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2485387
• LogD (pH = 7.4): 2.2485387
• Log P: 2.2485387
• Molar Refractivity: 74.0424 cm^3
• Polarizability: 29.840162 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.795

Product Information

• Purity: 95+%