sodium ({5-[2-(3-amino-4-hydroxyphenyl)diarsen-1-yl]-2-hydroxyphenyl}amino)methanesulfinate

• ChemBase ID: 128572
• Molecular Formular: C13H15As2N2NaO4S
• Molecular Mass: 468.16717
• Monoisotopic Mass: 467.90821425
• SMILES: [Na+].[O-]S(=O)CNc1cc(/[AsH]=[AsH]/c2ccc(O)c(N)c2)ccc1O
• Canonical SMILES: [O-]S(=O)CNc1cc(/[AsH]=[AsH]/c2ccc(c(c2)N)O)ccc1O.[Na+]
• InChI: InChI=1S/C13H14As2N2O4S.Na/c16-10-5-8(1-3-12(10)18)14-15-9-2-4-13(19)11(6-9)17-7-22(20)21;/h1-6,17-19H,7,16H2,(H,20,21);/q;+1/p-1
• InChIKey: BGYSJUFVJUJSOL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium ({5-[2-(3-amino-4-hydroxyphenyl)diarsen-1-yl]-2-hydroxyphenyl}amino)methanesulfinate
• IUPAC Traditional name: sodium ({5-[2-(3-amino-4-hydroxyphenyl)diarsen-1-yl]-2-hydroxyphenyl}amino)methanesulfinate
• Synonyms: Sodium 3,3'-diamino-4,4'-dihydroxyarsenobenzene-N-formaldehydesulfoxylate; Neoarsphenamine;914; Neosalvarsan

Database IDs

• CAS Number: 457-60-3
• PubChem SID: 162222879
• PubChem CID: 23690446; 9980
• Chemspider ID: 9586
• Unique Ingredient Identifier: O7K7R0O4BG
• Wikipedia Title: Neosalvarsan

CALCULATED PROPERTIES

• Acid pKa: -2.5982144
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.24743474
• LogD (pH = 7.4): -0.36502764
• Log P: 0.3309741
• Molar Refractivity: 77.1702 cm^3
• Polarizability: 36.526657 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true