2-fluoro-5-(propane-2-sulfonyl)benzoic acid

• ChemBase ID: 273002
• Molecular Formular: C10H11FO4S
• Molecular Mass: 246.2553432
• Monoisotopic Mass: 246.03620805
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)F)C(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C10H11FO4S/c1-6(2)16(14,15)7-3-4-9(11)8(5-7)10(12)13/h3-6H,1-2H3,(H,12,13)
• InChIKey: KKKNTSIWQQISLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(propane-2-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-5-(propane-2-sulfonyl)benzoic acid
• Synonyms: 2-fluoro-5-(propane-2-sulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD11103050
• PubChem SID: 164328912
• PubChem CID: 43140864

CALCULATED PROPERTIES

• Acid pKa: 2.987639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7822282
• LogD (pH = 7.4): -1.7844403
• Log P: 1.6916006
• Molar Refractivity: 56.5356 cm^3
• Polarizability: 22.148857 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.308

Product Information

• Purity: 95%