2-(naphthalene-2-sulfonamido)butanoic acid

• ChemBase ID: 11087
• Molecular Formular: C14H15NO4S
• Molecular Mass: 293.3382
• Monoisotopic Mass: 293.07217897
• SMILES: S(=O)(=O)(NC(C(=O)O)CC)c1cc2c(cc1)cccc2
• Canonical SMILES: CCC(C(=O)O)NS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H15NO4S/c1-2-13(14(16)17)15-20(18,19)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13,15H,2H2,1H3,(H,16,17)
• InChIKey: JHMNSCZBIJSNRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 2-(naphthalene-2-sulfonamido)butanoic acid
• Synonyms: 2-(Naphthalene-2-sulfonylamino)butyric acid

Database IDs

• CAS Number: 145730-98-9
• MDL Number: MFCD01873084
• PubChem SID: 160974394
• PubChem CID: 3125910

CALCULATED PROPERTIES

• Acid pKa: 3.391533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26602077
• LogD (pH = 7.4): -1.0441611
• Log P: 2.3616993
• Molar Refractivity: 74.6653 cm^3
• Polarizability: 30.982822 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false