5-methyl-4-nitrothiophene-2-sulfonyl chloride

• ChemBase ID: 274065
• Molecular Formular: C5H4ClNO4S2
• Molecular Mass: 241.67256
• Monoisotopic Mass: 240.92702729
• SMILES: c1(cc(S(=O)(=O)Cl)sc1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C5H4ClNO4S2/c1-3-4(7(8)9)2-5(12-3)13(6,10)11/h2H,1H3
• InChIKey: BWPJUUORYGNWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-nitrothiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-4-nitrothiophene-2-sulfonyl chloride
• Synonyms: 5-methyl-4-nitrothiophene-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD18838720
• PubChem SID: 164329975
• PubChem CID: 21498964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4518318
• LogD (pH = 7.4): 2.4518318
• Log P: 2.4518318
• Molar Refractivity: 48.8989 cm^3
• Polarizability: 19.090721 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.068

Product Information

• Purity: 95%