2-oxa-3λ6-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-3,3-dione

• ChemBase ID: 149097
• Molecular Formular: C10H6O3S
• Molecular Mass: 206.21784
• Monoisotopic Mass: 206.00376505
• SMILES: c1cc2cccc3c2c(c1)OS3(=O)=O
• Canonical SMILES: O=S1(=O)Oc2c3c1cccc3ccc2
• InChI: InChI=1S/C10H6O3S/c11-14(12)9-6-2-4-7-3-1-5-8(13-14)10(7)9/h1-6H
• InChIKey: IEIADDVJUYQKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxa-3λ^6-thiatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-3,3-dione
• IUPAC Traditional name: 2-oxa-3λ^6-thiatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaene-3,3-dione
• Synonyms: 1,8-Naphthosultone; 1-Naphthol-8-sulfonic acid sultone; 8-Hydroxynaphthalene-1-sulfonic acid sultone; 1,8-Naphthosultone; 1-萘酚-8-磺酸内酯; 8-羟基萘-1-磺酸内酯; 1,8-萘磺酸内酯

Database IDs

• CAS Number: 83-31-8
• EC Number: 201-468-0
• MDL Number: MFCD00005937
• Beilstein Number: 9381
• PubChem SID: 24886105; 24859025; 162243265
• PubChem CID: 65744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2063026
• LogD (pH = 7.4): 2.2063026
• Log P: 2.2063026
• Molar Refractivity: 51.3326 cm^3
• Polarizability: 21.905685 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-157 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 22-28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Grade: technical
• Contains: ~50% water as stabilizer
• Quality: moistened with water
• Empirical Formula (Hill Notation): C10H6O3S

DETAILS

Sigma Aldrich - 316539

Packaging
25 g in glass bottle