2-(naphthalene-2-sulfonamido)acetic acid

• ChemBase ID: 233858
• Molecular Formular: C12H11NO4S
• Molecular Mass: 265.28504
• Monoisotopic Mass: 265.04087884
• SMILES: S(=O)(=O)(c1cc2c(cc1)cccc2)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H11NO4S/c14-12(15)8-13-18(16,17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,13H,8H2,(H,14,15)
• InChIKey: MTFDMQASMMCFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalene-2-sulfonamido)acetic acid
• IUPAC Traditional name: naphthalene-2-sulfonamidoacetic acid
• Synonyms: [(2-naphthylsulfonyl)amino]acetic acid

Database IDs

• CAS Number: 92740-48-2
• MDL Number: MFCD01116923
• PubChem SID: 164289768
• PubChem CID: 702481

CALCULATED PROPERTIES

• Acid pKa: 3.2579799
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9522519
• LogD (pH = 7.4): -2.165056
• Log P: 1.2704127
• Molar Refractivity: 65.6474 cm^3
• Polarizability: 27.306997 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%