3-[4-(2-chlorophenoxy)benzenesulfonamido]propanoic acid

• ChemBase ID: 297155
• Molecular Formular: C15H14ClNO5S
• Molecular Mass: 355.79336
• Monoisotopic Mass: 355.02812123
• SMILES: c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)NCCC(=O)O)Cl
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
• InChI: InChI=1S/C15H14ClNO5S/c16-13-3-1-2-4-14(13)22-11-5-7-12(8-6-11)23(20,21)17-10-9-15(18)19/h1-8,17H,9-10H2,(H,18,19)
• InChIKey: MNMHNWSFUSLJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-chlorophenoxy)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[4-(2-chlorophenoxy)benzenesulfonamido]propanoic acid
• Synonyms: N-[4-(2-Chlorophenoxy)phenylsulfonyl]-beta-alanine; N-[4-(2-氯苯氧基)苯基磺酰基]-beta-苯胺

Database IDs

• CAS Number: 606945-29-3
• MDL Number: MFCD03619090
• PubChem SID: 180682686
• PubChem CID: 1582789

CALCULATED PROPERTIES

• Acid pKa: 3.0982814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25005054
• LogD (pH = 7.4): -0.83985525
• Log P: 2.6222806
• Molar Refractivity: 84.9422 cm^3
• Polarizability: 33.95728 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%