1,5-bis(3-bromobenzenesulfonyl)-1,5-diazocane

• ChemBase ID: 290213
• Molecular Formular: C18H20Br2N2O4S2
• Molecular Mass: 552.3004
• Monoisotopic Mass: 549.92312313
• SMILES: O=S(=O)(N1CCCN(S(=O)(=O)c2cccc(Br)c2)CCC1)c1cccc(Br)c1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)N1CCCN(CCC1)S(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C18H20Br2N2O4S2/c19-15-5-1-7-17(13-15)27(23,24)21-9-3-11-22(12-4-10-21)28(25,26)18-8-2-6-16(20)14-18/h1-2,5-8,13-14H,3-4,9-12H2
• InChIKey: XUBSPPCOKWQFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(3-bromobenzenesulfonyl)-1,5-diazocane
• IUPAC Traditional name: 1,5-bis(3-bromobenzenesulfonyl)-1,5-diazocane
• Synonyms: 1,5-Bis((3-bromophenyl)sulfonyl)-1,5-diazocane

Database IDs

• CAS Number: 1133116-31-0
• PubChem SID: 180675744
• PubChem CID: 46739325

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3676324
• LogD (pH = 7.4): 3.3676324
• Log P: 3.3676324
• Molar Refractivity: 117.057 cm^3
• Polarizability: 46.60091 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%