2-[N-(2-fluorophenyl)methanesulfonamido]acetic acid

• ChemBase ID: 12853
• Molecular Formular: C9H10FNO4S
• Molecular Mass: 247.2434032
• Monoisotopic Mass: 247.03145703
• SMILES: c1ccc(c(c1)F)N(CC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccccc1F
• InChI: InChI=1S/C9H10FNO4S/c1-16(14,15)11(6-9(12)13)8-5-3-2-4-7(8)10/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: HSTNUHGEHQNAEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(2-fluorophenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(2-fluorophenyl)methanesulfonamido]acetic acid
• Synonyms: 2-(N-(2-fluorophenyl)methylsulfonamido)acetic acid; [(2-Fluoro-phenyl)-methanesulfonyl-amino]-acetic acid

Database IDs

• CAS Number: 363162-67-8
• MDL Number: MFCD02218980
• PubChem SID: 160976160
• PubChem CID: 846886

CALCULATED PROPERTIES

• Acid pKa: 3.130189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.15184
• LogD (pH = 7.4): -3.266191
• Log P: 0.1907463
• Molar Refractivity: 53.9389 cm^3
• Polarizability: 21.562386 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false