2-(naphthalene-2-sulfonamido)-3-phenylpropanoic acid

• ChemBase ID: 240988
• Molecular Formular: C19H17NO4S
• Molecular Mass: 355.40758
• Monoisotopic Mass: 355.08782903
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C19H17NO4S/c21-19(22)18(12-14-6-2-1-3-7-14)20-25(23,24)17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18,20H,12H2,(H,21,22)
• InChIKey: RRSYAACXBJFWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01873085
• PubChem SID: 164296898
• PubChem CID: 3125909

CALCULATED PROPERTIES

• Acid pKa: 3.510575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5139878
• LogD (pH = 7.4): 0.12248138
• Log P: 3.4955034
• Molar Refractivity: 94.7603 cm^3
• Polarizability: 38.730503 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.809

Product Information

• Purity: 95%