tetrasodium 1-phenyl-3-[(4-{4-[(3-phenyl-1,3-disulfonatopropyl)amino]benzenesulfonyl}phenyl)amino]propane-1,3-disulfonate

• ChemBase ID: 129576
• Molecular Formular: C30H28N2Na4O14S5
• Molecular Mass: 892.8324
• Monoisotopic Mass: 891.97348571
• SMILES: [Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)C(c1ccccc1)CC(Nc1ccc(cc1)S(=O)(=O)c1ccc(NC(S(=O)(=O)[O-])CC(c2ccccc2)S(=O)(=O)[O-])cc1)S(=O)(=O)[O-]
• Canonical SMILES: O=S(=O)(c1ccc(cc1)NC(S(=O)(=O)[O-])CC(S(=O)(=O)[O-])c1ccccc1)c1ccc(cc1)NC(S(=O)(=O)[O-])CC(S(=O)(=O)[O-])c1ccccc1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H32N2O14S5.4Na/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22;;;;/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4
• InChIKey: WAGUNVVOQBKLDL-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrasodium 1-phenyl-3-[(4-{4-[(3-phenyl-1,3-disulfonatopropyl)amino]benzenesulfonyl}phenyl)amino]propane-1,3-disulfonate
• IUPAC Traditional name: tetrasodium 1-phenyl-3-[(4-{4-[(3-phenyl-1,3-disulfonatopropyl)amino]benzenesulfonyl}phenyl)amino]propane-1,3-disulfonate
• Synonyms: Solapsone; Sulfetrone; Solasulfone

Database IDs

• CAS Number: 133-65-3
• PubChem SID: 162223866
• PubChem CID: 8626
• Chemspider ID: 8305
• Wikipedia Title: Solasulfone

CALCULATED PROPERTIES

• Acid pKa: -2.0881763
• H Acceptors: 16
• H Donor: 2
• LogD (pH = 5.5): -6.334556
• LogD (pH = 7.4): -6.3346057
• Log P: -2.49397
• Molar Refractivity: 182.1102 cm^3
• Polarizability: 75.23406 Å^3
• Polar Surface Area: 287.0 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false