3-methanesulfonylthiophen-2-amine

• ChemBase ID: 276527
• Molecular Formular: C5H7NO2S2
• Molecular Mass: 177.24458
• Monoisotopic Mass: 176.99182047
• SMILES: c1(S(=O)(=O)C)c(scc1)N
• Canonical SMILES: Nc1sccc1S(=O)(=O)C
• InChI: InChI=1S/C5H7NO2S2/c1-10(7,8)4-2-3-9-5(4)6/h2-3H,6H2,1H3
• InChIKey: FOCQZIFKSJDMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylthiophen-2-amine
• IUPAC Traditional name: 3-methanesulfonylthiophen-2-amine
• Synonyms: 3-methanesulfonylthiophen-2-amine

Database IDs

• MDL Number: MFCD19382215
• PubChem SID: 164332437
• PubChem CID: 54594228

CALCULATED PROPERTIES

• Acid pKa: 16.399137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06893367
• LogD (pH = 7.4): -0.06893367
• Log P: -0.06893367
• Molar Refractivity: 41.0277 cm^3
• Polarizability: 16.222141 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.611

Product Information

• Purity: 95%