8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-5-sulfonyl chloride

• ChemBase ID: 90004
• Molecular Formular: C12H7ClO3S
• Molecular Mass: 266.70018
• Monoisotopic Mass: 265.98044276
• SMILES: o1c2c(ccc(c2)S(=O)(=O)Cl)c2c1cccc2
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)oc1c2cccc1
• InChI: InChI=1S/C12H7ClO3S/c13-17(14,15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8/h1-7H
• InChIKey: CGJNXSWIIBSXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-5-sulfonyl chloride; 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-5-sulfonyl chloride
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-5-sulfonyl chloride; 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-5-sulfonyl chloride
• Synonyms: Dibenzo[b,d]furan-3-sulphonyl chloride; Dibenzo[b,d]furan-3-sulfonyl chloride

Database IDs

• CAS Number: 42138-14-7
• MDL Number: MFCD03425142
• PubChem SID: 162076859
• PubChem CID: 22179305

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0975502
• LogD (pH = 7.4): 3.0975502
• Log P: 3.0975502
• Molar Refractivity: 65.421 cm^3
• Polarizability: 28.233334 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%