2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene-2,2-dione

• ChemBase ID: 148680
• Molecular Formular: C10H7NO2S
• Molecular Mass: 205.23308
• Monoisotopic Mass: 205.01974947
• SMILES: c1cc2cccc3c2c(c1)NS3(=O)=O
• Canonical SMILES: O=S1(=O)Nc2c3c1cccc3ccc2
• InChI: InChI=1S/C10H7NO2S/c12-14(13)9-6-2-4-7-3-1-5-8(11-14)10(7)9/h1-6,11H
• InChIKey: HOBYPSNNFBRLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^6-thia-3-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaene-2,2-dione
• IUPAC Traditional name: 2λ^6-thia-3-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),4(12),5,7,9-pentaene-2,2-dione
• Synonyms: 1,8-Naphthalenesultam; 1,8-Naphthosultam; 1,8-萘磺内酰胺

Database IDs

• CAS Number: 603-72-5
• EC Number: 210-055-4
• MDL Number: MFCD00009746
• Beilstein Number: 83801
• PubChem SID: 162242855; 24886107; 24853670
• PubChem CID: 69052

CALCULATED PROPERTIES

• Acid pKa: 7.0353637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4661047
• LogD (pH = 7.4): 1.0583645
• Log P: 1.4771421
• Molar Refractivity: 53.2824 cm^3
• Polarizability: 22.371252 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175 °C; 173-175 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H7NO2S

DETAILS

Sigma Aldrich - 228028

Packaging
5 g in glass bottle