5-(chloromethyl)-N,N-dimethylfuran-2-sulfonamide

• ChemBase ID: 258630
• Molecular Formular: C7H10ClNO3S
• Molecular Mass: 223.6772
• Monoisotopic Mass: 223.00699187
• SMILES: S(=O)(=O)(c1oc(cc1)CCl)N(C)C
• Canonical SMILES: ClCc1ccc(o1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C7H10ClNO3S/c1-9(2)13(10,11)7-4-3-6(5-8)12-7/h3-4H,5H2,1-2H3
• InChIKey: IRBKLIJSQPGOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-N,N-dimethylfuran-2-sulfonamide
• IUPAC Traditional name: 5-(chloromethyl)-N,N-dimethylfuran-2-sulfonamide
• Synonyms: 5-(chloromethyl)-N,N-dimethylfuran-2-sulfonamide

Database IDs

• MDL Number: MFCD11840108
• PubChem SID: 164314540
• PubChem CID: 12207383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7634085
• LogD (pH = 7.4): 0.7634085
• Log P: 0.7634085
• Molar Refractivity: 49.5204 cm^3
• Polarizability: 19.99045 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%