methyl 3-amino-4-methanesulfonylthiophene-2-carboxylate

• ChemBase ID: 82446
• Molecular Formular: C7H9NO4S2
• Molecular Mass: 235.28066
• Monoisotopic Mass: 234.99729977
• SMILES: S(=O)(=O)(c1csc(c1N)C(=O)OC)C
• Canonical SMILES: COC(=O)c1scc(c1N)S(=O)(=O)C
• InChI: InChI=1S/C7H9NO4S2/c1-12-7(9)6-5(8)4(3-13-6)14(2,10)11/h3H,8H2,1-2H3
• InChIKey: ZFMCGKFMQDQBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-methanesulfonylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-4-methanesulfonylthiophene-2-carboxylate
• Synonyms: Methyl 3-amino-4-(methylsulphonyl)thiophene-2-carboxylate; methyl 3-amino-4-(methylsulfonyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175201-73-7
• MDL Number: MFCD00067932
• PubChem SID: 162069565
• PubChem CID: 2778572

CALCULATED PROPERTIES

• Acid pKa: 18.629467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55098677
• LogD (pH = 7.4): 0.55098677
• Log P: 0.55098677
• Molar Refractivity: 53.6772 cm^3
• Polarizability: 20.754507 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%