5-nitrothiophene-2-sulfonyl chloride

• ChemBase ID: 263442
• Molecular Formular: C4H2ClNO4S2
• Molecular Mass: 227.64598
• Monoisotopic Mass: 226.91137723
• SMILES: S(=O)(=O)(c1sc([N+](=O)[O-])cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H2ClNO4S2/c5-12(9,10)4-2-1-3(11-4)6(7)8/h1-2H
• InChIKey: QEEBODDKEOIYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196086
• PubChem SID: 164319352
• PubChem CID: 21787347

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.971967
• LogD (pH = 7.4): 1.971967
• Log P: 1.971967
• Molar Refractivity: 43.0025 cm^3
• Polarizability: 17.383652 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.351

Product Information

• Purity: 95%