2-(N-methylnaphthalene-2-sulfonamido)acetic acid

• ChemBase ID: 245386
• Molecular Formular: C13H13NO4S
• Molecular Mass: 279.31162
• Monoisotopic Mass: 279.0565289
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C13H13NO4S/c1-14(9-13(15)16)19(17,18)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,9H2,1H3,(H,15,16)
• InChIKey: ZBJPWSYUZNLAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methylnaphthalene-2-sulfonamido)acetic acid
• IUPAC Traditional name: (N-methylnaphthalene-2-sulfonamido)acetic acid
• Synonyms: [methyl(2-naphthylsulfonyl)amino]acetic acid

Database IDs

• CAS Number: 123760-47-4
• MDL Number: MFCD01249749
• PubChem SID: 164301296
• PubChem CID: 362746

CALCULATED PROPERTIES

• Acid pKa: 3.3492293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64195085
• LogD (pH = 7.4): -1.92111
• Log P: 1.4940888
• Molar Refractivity: 70.5441 cm^3
• Polarizability: 29.144297 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%