sodium 2-amino-5-sulfobenzoic acid

• ChemBase ID: 812690
• Molecular Formular: C7H7NNaO5S+
• Molecular Mass: 240.18895
• Monoisotopic Mass: 239.99426261
• SMILES: [Na+].c1(C(=O)O)c(ccc(c1)S(=O)(=O)O)N
• Canonical SMILES: OC(=O)c1cc(ccc1N)S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C7H7NO5S.Na/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10;/h1-3H,8H2,(H,9,10)(H,11,12,13);/q;+1
• InChIKey: XBAWILQMDROESK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-5-sulfobenzoic acid
• IUPAC Traditional name: sodium 2-amino-5-sulfobenzoic acid
• Synonyms: 5-SULFO-2-AMINO BENZOIC ACID SODIUM SALT

Database IDs

• CAS Number: 83763-38-6

CALCULATED PROPERTIES

• Acid pKa: -3.5760918
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.7600238
• LogD (pH = 7.4): -4.531206
• Log P: 0.3467679
• Molar Refractivity: 48.6371 cm^3
• Polarizability: 18.60429 Å^3
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%