3-(4-fluorophenyl)propane-1-sulfonic acid

• ChemBase ID: 52936
• Molecular Formular: C9H11FO3S
• Molecular Mass: 218.2452432
• Monoisotopic Mass: 218.04129343
• SMILES: c1c(ccc(c1)CCCS(=O)(=O)O)F
• Canonical SMILES: Fc1ccc(cc1)CCCS(=O)(=O)O
• InChI: InChI=1S/C9H11FO3S/c10-9-5-3-8(4-6-9)2-1-7-14(11,12)13/h3-6H,1-2,7H2,(H,11,12,13)
• InChIKey: MPQHSGVLXLYLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)propane-1-sulfonic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)propane-1-sulfonic acid
• Synonyms: 3-(4-Fluorophenyl)propane-1-sulfonic acid

Database IDs

• CAS Number: 1223748-33-1
• MDL Number: MFCD14708222
• PubChem SID: 162057699
• PubChem CID: 22735520

CALCULATED PROPERTIES

• Acid pKa: -1.36882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5841643
• LogD (pH = 7.4): -0.58417803
• Log P: 1.7922206
• Molar Refractivity: 50.8403 cm^3
• Polarizability: 20.235237 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%