2-amino-4-methanesulfonylphenol

• ChemBase ID: 90579
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: Oc1c(cc(cc1)S(=O)(=O)C)N
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)C
• InChI: InChI=1S/C7H9NO3S/c1-12(10,11)5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3
• InChIKey: SFLMBHYNCSYPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methanesulfonylphenol
• IUPAC Traditional name: 2-amino-4-methanesulfonylphenol
• Synonyms: 2-Hydroxy-5-(methylsulphonyl)aniline; 3-Amino-4-hydroxyphenyl methyl sulphone; 2-Amino-4-(methylsulphonyl)phenol; 2-amino-4-methanesulfonylphenol

Database IDs

• CAS Number: 98-30-6
• MDL Number: MFCD00719450
• PubChem SID: 162077375
• PubChem CID: 7382

CALCULATED PROPERTIES

• Acid pKa: 8.375634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31997716
• LogD (pH = 7.4): -0.36234522
• Log P: -0.3189369
• Molar Refractivity: 46.7429 cm^3
• Polarizability: 18.107513 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.071

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%