4-(Triphenylphosphonio)butane-1-sulfonate

• CAS: 164982-05-2
• Catalog Number: ACM164982052
• Category: Other Products
• Molecular Weight: 398.46
• Molecular Formula: C22H23O3PS
• Synonyms: Triphenyl-(4-sulfo-butyl)-phosphonium inner salt
• IUPAC Name: 4-triphenylphosphaniumylbutane-1-sulfonate
• Canonical SMILES: C1=CC=C(C=C1)[P+](CCCCS(=O)(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3
• InChI: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2
• InChI Key: RKQKXPDRWYNUGZ-UHFFFAOYSA-N
• Complexity: 465
• Covalently-Bonded Unit Count: 1
• Exact Mass: 398.11100
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Heavy Atom Count: 27
• MDL Number: MFCD11656046
• Monoisotopic Mass: 398.111g/mol
• Rotatable Bond Count: 7
• Topological Polar Surface Area: 65.6A^2