3-fluoro-1H-indol-1-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 97387
• Molecular Formular: C15H12FNO3S
• Molecular Mass: 305.3240832
• Monoisotopic Mass: 305.05219247
• SMILES: n1(c2ccccc2c(c1)F)OS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)On1cc(c2c1cccc2)F
• InChI: InChI=1S/C15H12FNO3S/c1-11-6-8-12(9-7-11)21(18,19)20-17-10-14(16)13-4-2-3-5-15(13)17/h2-10H,1H3
• InChIKey: PFERCYPIMUCJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-1H-indol-1-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 3-fluoroindol-1-yl 4-methylbenzenesulfonate
• Synonyms: 3-Fluoro-1H-indol-1-yl 4-toluenesulphonate

Database IDs

• PubChem SID: 162104908
• PubChem CID: 45933644

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.808284
• LogD (pH = 7.4): 3.808284
• Log P: 3.808284
• Molar Refractivity: 78.4789 cm^3
• Polarizability: 31.362875 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant