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

• ChemBase ID: 242446
• Molecular Formular: C12H8ClNO3S
• Molecular Mass: 281.71482
• Monoisotopic Mass: 280.9913418
• SMILES: n1(c(=O)c2c3c1ccc(S(=O)(=O)Cl)c3ccc2)C
• Canonical SMILES: Cn1c2ccc(c3c2c(c1=O)ccc3)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8ClNO3S/c1-14-9-5-6-10(18(13,16)17)7-3-2-4-8(11(7)9)12(14)15/h2-6H,1H3
• InChIKey: QCMJKMULXRHZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-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-methyl-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-9-sulfonyl chloride
• Synonyms: 2-methyl-3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaene-9-sulfonyl chloride

Database IDs

• MDL Number: MFCD09735145
• PubChem SID: 164298356
• PubChem CID: 16788381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8917307
• LogD (pH = 7.4): 1.8917307
• Log P: 1.8917307
• Molar Refractivity: 69.2938 cm^3
• Polarizability: 28.005056 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.324

Product Information

• Purity: 95%