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

• ChemBase ID: 28599
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(N(c1c(Oc2ccccc2)cccc1)CC(=O)O)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C15H15NO5S/c1-22(19,20)16(11-15(17)18)13-9-5-6-10-14(13)21-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,17,18)
• InChIKey: BVVWZFYOVHDXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(2-phenoxyphenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(2-phenoxyphenyl)methanesulfonamido]acetic acid
• Synonyms: [(Methylsulfonyl)(2-phenoxyphenyl)amino]-acetic acid

Database IDs

• MDL Number: MFCD09972054
• PubChem SID: 160991906
• PubChem CID: 17609012

CALCULATED PROPERTIES

• Acid pKa: 3.1813564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7464548
• LogD (pH = 7.4): -1.9003333
• Log P: 1.5483315
• Molar Refractivity: 79.9633 cm^3
• Polarizability: 32.044544 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false