tin(4+) ion tetrakis(4-aminobenzoate)

• ChemBase ID: 111510
• Molecular Formular: C28H24N4O8Sn
• Molecular Mass: 663.21316
• Monoisotopic Mass: 664.06160775
• SMILES: [Sn+4].Nc1ccc(cc1)C(=O)[O-].Nc1ccc(cc1)C(=O)[O-].Nc1ccc(cc1)C(=O)[O-].Nc1ccc(cc1)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)N.[O-]C(=O)c1ccc(cc1)N.[O-]C(=O)c1ccc(cc1)N.[O-]C(=O)c1ccc(cc1)N.[Sn+4]
• InChI: InChI=1S/4C7H7NO2.Sn/c4*8-6-3-1-5(2-4-6)7(9)10;/h4*1-4H,8H2,(H,9,10);/q;;;;+4/p-4
• InChIKey: AWNUMRSPEYRRCO-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tin(4+) ion tetrakis(4-aminobenzoate)
• IUPAC Traditional name: tin, ion (sn4+) tetrakis(sunbrella)
• Synonyms: p-AMINOBENZOIC ACID, TIN SALT

Database IDs

• PubChem SID: 162106577
• PubChem CID: 25021239

CALCULATED PROPERTIES

• Acid pKa: 4.7698936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.026663689
• LogD (pH = 7.4): -1.7997302
• Log P: 0.8019028
• Molar Refractivity: 48.8517 cm^3
• Polarizability: 13.720574 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05219582

MP Biomedicals Rare Chemical collection