1,3-disodium 7-aminonaphthalene-1,3-disulfonate

• ChemBase ID: 89517
• Molecular Formular: C10H7NNa2O6S2
• Molecular Mass: 347.27522
• Monoisotopic Mass: 346.95101751
• SMILES: S(=O)(=O)(c1cc(cc2ccc(cc12)N)S(=O)(=O)O[Na])O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)c1cc(cc2c1cc(N)cc2)S(=O)(=O)O[Na]
• InChI: InChI=1S/C10H9NO6S2.2Na/c11-7-2-1-6-3-8(18(12,13)14)5-10(9(6)4-7)19(15,16)17;;/h1-5H,11H2,(H,12,13,14)(H,15,16,17);;/q;2*+1/p-2
• InChIKey: OHWJIXLZUWRMQY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-disodium 7-aminonaphthalene-1,3-disulfonate
• IUPAC Traditional name: 1,3-disodium 7-aminonaphthalene-1,3-disulfonate
• Synonyms: 7-Amino-1,3-naphthalenedisulphonic acid, sodium salt 80%

Database IDs

• MDL Number: MFCD07773075
• PubChem SID: 162076397
• PubChem CID: 44119564

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8819286
• LogD (pH = 7.4): 1.8839738
• Log P: 1.884
• Molar Refractivity: 66.0248 cm^3
• Polarizability: 32.050514 Å^3
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant