N-fluoro-4-methyl-N-propylbenzene-1-sulfonamide

• ChemBase ID: 139035
• Molecular Formular: C10H14FNO2S
• Molecular Mass: 231.2870632
• Monoisotopic Mass: 231.07292791
• SMILES: CCCN(F)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)C)F
• InChI: InChI=1S/C10H14FNO2S/c1-3-8-12(11)15(13,14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
• InChIKey: ANWSCQFYUDOLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-fluoro-4-methyl-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: N-fluoro-4-methyl-N-propylbenzenesulfonamide
• Synonyms: N-Fluoro-N-propyl-p-toluenesulfonamide; N-氟-N-丙基对甲苯磺酰胺

Database IDs

• CAS Number: 113845-16-2
• MDL Number: MFCD00042385
• PubChem SID: 162233286
• PubChem CID: 4466166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6703298
• LogD (pH = 7.4): 2.6703298
• Log P: 2.6703298
• Molar Refractivity: 58.1277 cm^3
• Polarizability: 22.640343 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 80%
• Grade: technical grade
• Empirical Formula (Hill Notation): C10H14FNO2S