2-[4-(2-chlorophenoxy)benzenesulfonamido]propanoic acid

• ChemBase ID: 297173
• Molecular Formular: C15H14ClNO5S
• Molecular Mass: 355.79336
• Monoisotopic Mass: 355.02812123
• SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
• InChI: InChI=1S/C15H14ClNO5S/c1-10(15(18)19)17-23(20,21)12-8-6-11(7-9-12)22-14-5-3-2-4-13(14)16/h2-10,17H,1H3,(H,18,19)
• InChIKey: IETNEQSPEDIHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chlorophenoxy)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 2-[4-(2-chlorophenoxy)benzenesulfonamido]propanoic acid
• Synonyms: N-[4-(2-Chlorophenoxy)phenylsulfonyl]-DL-alanine; N-[4-(2-氯苯氧基)苯基磺酰基]丙氨酸

Database IDs

• CAS Number: 1008472-78-3
• MDL Number: MFCD03619094
• PubChem SID: 180682704
• PubChem CID: 3301090

CALCULATED PROPERTIES

• Acid pKa: 2.5632894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11560006
• LogD (pH = 7.4): -0.5549949
• Log P: 2.954032
• Molar Refractivity: 84.7367 cm^3
• Polarizability: 33.957184 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%