2-(3-fluoro-4-methoxy-5-sulfamoylphenyl)acetic acid

• ChemBase ID: 257970
• Molecular Formular: C9H10FNO5S
• Molecular Mass: 263.2428032
• Monoisotopic Mass: 263.02637165
• SMILES: S(=O)(=O)(c1c(c(cc(c1)CC(=O)O)F)OC)N
• Canonical SMILES: COc1c(F)cc(cc1S(=O)(=O)N)CC(=O)O
• InChI: InChI=1S/C9H10FNO5S/c1-16-9-6(10)2-5(4-8(12)13)3-7(9)17(11,14)15/h2-3H,4H2,1H3,(H,12,13)(H2,11,14,15)
• InChIKey: YKFIHBKALRAACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-methoxy-5-sulfamoylphenyl)acetic acid
• IUPAC Traditional name: (3-fluoro-4-methoxy-5-sulfamoylphenyl)acetic acid
• Synonyms: [3-(aminosulfonyl)-5-fluoro-4-methoxyphenyl]acetic acid

Database IDs

• MDL Number: MFCD09045119
• PubChem SID: 164313880
• PubChem CID: 16772794

CALCULATED PROPERTIES

• Acid pKa: 3.033979
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.229614
• LogD (pH = 7.4): -3.2808423
• Log P: 0.20205554
• Molar Refractivity: 56.2031 cm^3
• Polarizability: 22.292316 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.606

Product Information

• Purity: 95%