1-(3-fluoropropanesulfonyl)-4-methylbenzene

• ChemBase ID: 94776
• Molecular Formular: C10H13FO2S
• Molecular Mass: 216.2724232
• Monoisotopic Mass: 216.06202888
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCCF
• Canonical SMILES: FCCCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H13FO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h3-6H,2,7-8H2,1H3
• InChIKey: GMFUSUJHWOZTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoropropanesulfonyl)-4-methylbenzene
• IUPAC Traditional name: 1-(3-fluoropropanesulfonyl)-4-methylbenzene
• Synonyms: 1-[(3-Fluoropropyl)sulphonyl]-4-methylbenzene; 4-[(3-Fluoropropyl)sulphonyl]toluene

Database IDs

• MDL Number: MFCD09998080
• PubChem SID: 162081430
• PubChem CID: 21057514

CALCULATED PROPERTIES

• Acid pKa: 18.523054
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7401145
• LogD (pH = 7.4): 1.7401145
• Log P: 1.7401145
• Molar Refractivity: 54.4854 cm^3
• Polarizability: 21.475866 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic