1-fluoro-4-nitro-2-(propane-1-sulfonyl)benzene

• ChemBase ID: 285540
• Molecular Formular: C9H10FNO4S
• Molecular Mass: 247.2434032
• Monoisotopic Mass: 247.03145703
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1F)CCC
• Canonical SMILES: CCCS(=O)(=O)c1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C9H10FNO4S/c1-2-5-16(14,15)9-6-7(11(12)13)3-4-8(9)10/h3-4,6H,2,5H2,1H3
• InChIKey: NSQDNJPCYCFREF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-nitro-2-(propane-1-sulfonyl)benzene
• IUPAC Traditional name: 1-fluoro-4-nitro-2-(propane-1-sulfonyl)benzene
• Synonyms: 1-fluoro-4-nitro-2-(propane-1-sulfonyl)benzene

Database IDs

• MDL Number: MFCD21602543
• PubChem SID: 180671071
• PubChem CID: 73994698

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.92776
• LogD (pH = 7.4): 1.92776
• Log P: 1.92776
• Molar Refractivity: 56.7923 cm^3
• Polarizability: 21.723242 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.759

Product Information

• Purity: 95%