3-hydroxy-2-(naphthalene-2-sulfonamido)butanoic acid

• ChemBase ID: 250941
• Molecular Formular: C14H15NO5S
• Molecular Mass: 309.3376
• Monoisotopic Mass: 309.06709359
• SMILES: S(=O)(=O)(NC(C(=O)O)C(O)C)c1cc2c(cc1)cccc2
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C14H15NO5S/c1-9(16)13(14(17)18)15-21(19,20)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13,15-16H,1H3,(H,17,18)
• InChIKey: AMMYKSFYQAISTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(naphthalene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 3-hydroxy-2-(naphthalene-2-sulfonamido)butanoic acid
• Synonyms: 3-hydroxy-2-[(2-naphthylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD07296473
• PubChem SID: 164306851
• PubChem CID: 4840496

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9988231
• LogD (pH = 7.4): -2.2235062
• Log P: 1.208842
• Molar Refractivity: 76.1038 cm^3
• Polarizability: 31.623318 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2738364

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.506

Product Information

• Purity: 95%