2-chloro-5-methanesulfonyl-3-nitrothiophene

• ChemBase ID: 245508
• Molecular Formular: C5H4ClNO4S2
• Molecular Mass: 241.67256
• Monoisotopic Mass: 240.92702729
• SMILES: c1(cc(sc1Cl)S(=O)(=O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C5H4ClNO4S2/c1-13(10,11)4-2-3(7(8)9)5(6)12-4/h2H,1H3
• InChIKey: YOKQNIITLXOXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methanesulfonyl-3-nitrothiophene
• IUPAC Traditional name: 2-chloro-5-methanesulfonyl-3-nitrothiophene
• Synonyms: 2-chloro-5-methanesulfonyl-3-nitrothiophene

Database IDs

• MDL Number: MFCD08448289
• PubChem SID: 164301418
• PubChem CID: 71440945

CALCULATED PROPERTIES

• Acid pKa: 18.918356
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4700171
• LogD (pH = 7.4): 1.4700171
• Log P: 1.4700171
• Molar Refractivity: 47.6167 cm^3
• Polarizability: 19.234285 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.894

Product Information

• Purity: 95%