4-(naphthalene-2-sulfonamido)butanoic acid

• ChemBase ID: 234649
• Molecular Formular: C14H15NO4S
• Molecular Mass: 293.3382
• Monoisotopic Mass: 293.07217897
• SMILES: S(=O)(=O)(c1cc2c(cc1)cccc2)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H15NO4S/c16-14(17)6-3-9-15-20(18,19)13-8-7-11-4-1-2-5-12(11)10-13/h1-2,4-5,7-8,10,15H,3,6,9H2,(H,16,17)
• InChIKey: PKRVKIZPJPPOED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalene-2-sulfonamido)butanoic acid
• IUPAC Traditional name: 4-(naphthalene-2-sulfonamido)butanoic acid
• Synonyms: 4-[(2-naphthylsulfonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD02325074
• PubChem SID: 164290559
• PubChem CID: 362742

CALCULATED PROPERTIES

• Acid pKa: 3.7034123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.6642486E-4
• LogD (pH = 7.4): -1.5088177
• Log P: 1.7960867
• Molar Refractivity: 75.1018 cm^3
• Polarizability: 30.982895 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.3

Product Information

• Purity: 95%