N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide

• ChemBase ID: 65837
• Molecular Formular: C10H11F2NO3S
• Molecular Mass: 263.2610464
• Monoisotopic Mass: 263.04277066
• SMILES: c1(c(c(c(cc1)NS(=O)(=O)CCC)F)C=O)F
• Canonical SMILES: CCCS(=O)(=O)Nc1ccc(c(c1F)C=O)F
• InChI: InChI=1S/C10H11F2NO3S/c1-2-5-17(15,16)13-9-4-3-8(11)7(6-14)10(9)12/h3-4,6,13H,2,5H2,1H3
• InChIKey: RWAQKKCELAQLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
• IUPAC Traditional name: N-(2,4-difluoro-3-formylphenyl)propane-1-sulfonamide
• Synonyms: N-(2,4-Difluoro-3-formylphenyl)-propane-1-sulfonamide

Database IDs

• CAS Number: 1254567-71-9
• MDL Number: MFCD08443727
• PubChem SID: 162031576
• PubChem CID: 53419003

CALCULATED PROPERTIES

• Acid pKa: 7.193929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3681122
• LogD (pH = 7.4): 1.0327252
• Log P: 1.3758107
• Molar Refractivity: 59.1544 cm^3
• Polarizability: 22.643982 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%