2-[4-(naphthalene-2-sulfonamido)phenyl]acetic acid

• ChemBase ID: 231081
• Molecular Formular: C18H15NO4S
• Molecular Mass: 341.381
• Monoisotopic Mass: 341.07217897
• SMILES: S(=O)(=O)(c1cc2c(cc1)cccc2)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H15NO4S/c20-18(21)11-13-5-8-16(9-6-13)19-24(22,23)17-10-7-14-3-1-2-4-15(14)12-17/h1-10,12,19H,11H2,(H,20,21)
• InChIKey: DMWBQJUULJVOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(naphthalene-2-sulfonamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(naphthalene-2-sulfonamido)phenyl]acetic acid
• Synonyms: [4-(Naphthalene-2-sulfonylamino)-phenyl]-acetic acid

Database IDs

• MDL Number: MFCD03957024
• PubChem SID: 164286991
• PubChem CID: 2412067

CALCULATED PROPERTIES

• Acid pKa: 3.249501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8555741
• LogD (pH = 7.4): -0.47361335
• Log P: 3.0881362
• Molar Refractivity: 90.648 cm^3
• Polarizability: 36.87884 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 103°C
• Hydrophobicity(logP): 3.026

Product Information

• Purity: 95%