2-(N-methyl3-nitrobenzenesulfonamido)acetic acid

• ChemBase ID: 277280
• Molecular Formular: C9H10N2O6S
• Molecular Mass: 274.2505
• Monoisotopic Mass: 274.02595705
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N2O6S/c1-10(6-9(12)13)18(16,17)8-4-2-3-7(5-8)11(14)15/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: WFSWHXIAPBJAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl3-nitrobenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl3-nitrobenzenesulfonamido)acetic acid
• Synonyms: 2-[N-methyl(3-nitrobenzene)sulfonamido]acetic acid

Database IDs

• MDL Number: MFCD01097297
• PubChem SID: 164333190
• PubChem CID: 5073686

CALCULATED PROPERTIES

• Acid pKa: 2.3025012
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5871568
• LogD (pH = 7.4): -3.0732884
• Log P: 0.4445962
• Molar Refractivity: 61.4186 cm^3
• Polarizability: 23.778927 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%