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

• ChemBase ID: 254230
• Molecular Formular: C11H6ClNO3S
• Molecular Mass: 267.68824
• Monoisotopic Mass: 266.97569174
• SMILES: S(=O)(=O)(c1c2c3c([nH]c(=O)c3ccc2)cc1)Cl
• Canonical SMILES: O=c1[nH]c2c3c1cccc3c(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H6ClNO3S/c12-17(15,16)9-5-4-8-10-6(9)2-1-3-7(10)11(14)13-8/h1-5H,(H,13,14)
• InChIKey: HBGOGAFJKXIXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 78078-92-9
• MDL Number: MFCD02732837
• PubChem SID: 164310140
• PubChem CID: 3138191

CALCULATED PROPERTIES

• Acid pKa: 9.21448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.027664
• LogD (pH = 7.4): 2.027609
• Log P: 2.0276647
• Molar Refractivity: 66.1779 cm^3
• Polarizability: 26.171871 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.17

Product Information

• Purity: 95%