N-methyl-2-nitrothiophene-3-sulfonamide

• ChemBase ID: 237971
• Molecular Formular: C5H6N2O4S2
• Molecular Mass: 222.24214
• Monoisotopic Mass: 221.97689868
• SMILES: c1(c(S(=O)(=O)NC)ccs1)[N+](=O)[O-]
• Canonical SMILES: CNS(=O)(=O)c1ccsc1[N+](=O)[O-]
• InChI: InChI=1S/C5H6N2O4S2/c1-6-13(10,11)4-2-3-12-5(4)7(8)9/h2-3,6H,1H3
• InChIKey: JTBYFNZSHNXKIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-nitrothiophene-3-sulfonamide
• IUPAC Traditional name: N-methyl-2-nitrothiophene-3-sulfonamide
• Synonyms: N-methyl-2-nitrothiophene-3-sulfonamide

Database IDs

• MDL Number: MFCD22391953
• PubChem SID: 164293881
• PubChem CID: 71756053

CALCULATED PROPERTIES

• Acid pKa: 8.146909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68850833
• LogD (pH = 7.4): 0.6266055
• Log P: 0.68937474
• Molar Refractivity: 46.703 cm^3
• Polarizability: 18.331854 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%