5-(dimethylsulfamoyl)-2-fluorobenzoic acid

• ChemBase ID: 17498
• Molecular Formular: C9H10FNO4S
• Molecular Mass: 247.2434032
• Monoisotopic Mass: 247.03145703
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)F)N(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1F)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H10FNO4S/c1-11(2)16(14,15)6-3-4-8(10)7(5-6)9(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: SPLPERBFJNXJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-fluorobenzoic acid
• Synonyms: 5-Dimethylsulfamoyl-2-fluoro-benzoic acid; 5-[(dimethylamino)sulfonyl]-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD06355944
• PubChem SID: 160980805
• PubChem CID: 2492679

CALCULATED PROPERTIES

• Acid pKa: 2.9608905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6711711
• LogD (pH = 7.4): -2.6521404
• Log P: 0.82691354
• Molar Refractivity: 55.4819 cm^3
• Polarizability: 21.507349 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.072

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%