5-chloro-4-nitrothiophene-2-sulfonamide

• ChemBase ID: 88058
• Molecular Formular: C4H3ClN2O4S2
• Molecular Mass: 242.66062
• Monoisotopic Mass: 241.92227627
• SMILES: s1c(cc(c1Cl)[N+](=O)[O-])S(=O)(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C4H3ClN2O4S2/c5-4-2(7(8)9)1-3(12-4)13(6,10)11/h1H,(H2,6,10,11)
• InChIKey: CKMLFNQCVNTKHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-nitrothiophene-2-sulfonamide
• IUPAC Traditional name: 5-chloro-4-nitrothiophene-2-sulfonamide
• Synonyms: 2-Chloro-3-nitrothiophene-5-sulphonamide 97%; 5-chloro-4-nitrothiophene-2-sulfonamide

Database IDs

• CAS Number: 61714-46-3
• MDL Number: MFCD00219768
• PubChem SID: 162075098
• PubChem CID: 2735782

CALCULATED PROPERTIES

• Acid pKa: 7.888293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2341692
• LogD (pH = 7.4): 1.1293654
• Log P: 1.2357394
• Molar Refractivity: 45.771 cm^3
• Polarizability: 18.622835 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.743

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%