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

• ChemBase ID: 74622
• Molecular Formular: C12H7ClO3S
• Molecular Mass: 266.70018
• Monoisotopic Mass: 265.98044276
• SMILES: o1c2c(cc(cc2)S(=O)(=O)Cl)c2c1cccc2
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C12H7ClO3S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H
• InChIKey: ULCKEERECJMLHP-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-4-sulfonyl chloride; 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-4-sulfonyl chloride
• IUPAC Traditional name: 8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-sulfonyl chloride; 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-4-sulfonyl chloride
• Synonyms: Dibenzo[b,d]furan-2-sulphonyl chloride; dibenzo[b,d]furan-2-sulfonyl chloride

Database IDs

• CAS Number: 23602-98-4
• MDL Number: MFCD00094222
• PubChem SID: 162039541
• PubChem CID: 2758030

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: 28.232353 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 2.114

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%