3-amino-5-methoxybenzene-1-sulfonic acid

• ChemBase ID: 284852
• Molecular Formular: C7H9NO4S
• Molecular Mass: 203.21566
• Monoisotopic Mass: 203.02522877
• SMILES: S(=O)(=O)(c1cc(cc(c1)OC)N)O
• Canonical SMILES: COc1cc(N)cc(c1)S(=O)(=O)O
• InChI: InChI=1S/C7H9NO4S/c1-12-6-2-5(8)3-7(4-6)13(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
• InChIKey: RSCVHPBMEDSBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methoxybenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-5-methoxybenzenesulfonic acid
• Synonyms: 3-amino-5-methoxybenzene-1-sulfonic acid

Database IDs

• MDL Number: MFCD21602467
• PubChem SID: 180670383
• PubChem CID: 19362475

CALCULATED PROPERTIES

• Acid pKa: -3.565061
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0850883
• LogD (pH = 7.4): -2.2070405
• Log P: -0.05448097
• Molar Refractivity: 47.8441 cm^3
• Polarizability: 18.679352 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%