1-(benzenesulfonyl)-1H,1aH,6H,6aH-indeno[1,2-b]azirine

• ChemBase ID: 245135
• Molecular Formular: C15H13NO2S
• Molecular Mass: 271.33422
• Monoisotopic Mass: 271.06669966
• SMILES: N1(S(=O)(=O)c2ccccc2)C2C1Cc1c2cccc1
• Canonical SMILES: O=S(=O)(N1C2C1c1c(C2)cccc1)c1ccccc1
• InChI: InChI=1S/C15H13NO2S/c17-19(18,12-7-2-1-3-8-12)16-14-10-11-6-4-5-9-13(11)15(14)16/h1-9,14-15H,10H2
• InChIKey: VHHIAVCXLMPOQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-1H,1aH,6H,6aH-indeno[1,2-b]azirine
• IUPAC Traditional name: 1-(benzenesulfonyl)-1aH,6H,6aH-indeno[1,2-b]azirine
• Synonyms: 1-(phenylsulfonyl)-1,1a,6,6a-tetrahydroindeno[1,2-b]azirene

Database IDs

• MDL Number: MFCD06386689
• PubChem SID: 164301045
• PubChem CID: 4961830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7389996
• LogD (pH = 7.4): 2.7389996
• Log P: 2.7389996
• Molar Refractivity: 73.3029 cm^3
• Polarizability: 29.251583 Å^3
• Polar Surface Area: 37.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.586

Product Information

• Purity: 95%