3-amino-2-hydroxy-5-sulfobenzoic acid

• ChemBase ID: 241660
• Molecular Formular: C7H7NO6S
• Molecular Mass: 233.19858
• Monoisotopic Mass: 232.99940795
• SMILES: S(=O)(=O)(c1cc(c(c(c1)N)O)C(=O)O)O
• Canonical SMILES: OC(=O)c1cc(cc(c1O)N)S(=O)(=O)O
• InChI: InChI=1S/C7H7NO6S/c8-5-2-3(15(12,13)14)1-4(6(5)9)7(10)11/h1-2,9H,8H2,(H,10,11)(H,12,13,14)
• InChIKey: ZLTOYIGWKLTQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-hydroxy-5-sulfobenzoic acid
• IUPAC Traditional name: 3-amino-2-hydroxy-5-sulfobenzoic acid
• Synonyms: 3-amino-2-hydroxy-5-sulfobenzoic acid

Database IDs

• MDL Number: MFCD00035912
• PubChem SID: 164297570
• PubChem CID: 22573

CALCULATED PROPERTIES

• Acid pKa: -3.8597736
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.144264
• LogD (pH = 7.4): -5.468763
• Log P: 0.1061297
• Molar Refractivity: 50.618 cm^3
• Polarizability: 19.306883 Å^3
• Polar Surface Area: 137.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.731

Product Information

• Purity: 95%