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

• ChemBase ID: 284838
• Molecular Formular: C9H11FO2S
• Molecular Mass: 202.2458432
• Monoisotopic Mass: 202.04637881
• SMILES: S(=O)(=O)(c1ccc(cc1)F)C(C)C
• Canonical SMILES: CC(S(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C9H11FO2S/c1-7(2)13(11,12)9-5-3-8(10)4-6-9/h3-7H,1-2H3
• InChIKey: HDBPGUFVMVNSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20402212
• PubChem SID: 180670369
• PubChem CID: 14289526

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0340178
• LogD (pH = 7.4): 2.0340178
• Log P: 2.0340178
• Molar Refractivity: 49.2794 cm^3
• Polarizability: 19.692375 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%