2-amino-5-methoxybenzene-1-sulfonic acid

• ChemBase ID: 245751
• Molecular Formular: C7H9NO4S
• Molecular Mass: 203.21566
• Monoisotopic Mass: 203.02522877
• SMILES: S(=O)(=O)(c1cc(ccc1N)OC)O
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)O)N
• InChI: InChI=1S/C7H9NO4S/c1-12-5-2-3-6(8)7(4-5)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
• InChIKey: KZKGEEGADAWJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methoxybenzene-1-sulfonic acid
• IUPAC Traditional name: 2-amino-5-methoxybenzenesulfonic acid
• Synonyms: 2-Amino-5-methoxybenzenesulfonic acid; 2-amino-5-methoxybenzene-1-sulfonic acid

Database IDs

• CAS Number: 13244-33-2
• MDL Number: MFCD00035804
• PubChem SID: 164301661
• PubChem CID: 83260

CALCULATED PROPERTIES

• Acid pKa: -3.8188467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0378091
• LogD (pH = 7.4): -2.206204
• Log P: -0.054244164
• Molar Refractivity: 47.8441 cm^3
• Polarizability: 18.680027 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.783

Product Information

• Purity: 95%; 95+%