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

• ChemBase ID: 297289
• Molecular Formular: C14H12ClNO5S
• Molecular Mass: 341.76678
• Monoisotopic Mass: 341.01247117
• SMILES: c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)NCC(=O)O)Cl
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
• InChI: InChI=1S/C14H12ClNO5S/c15-12-3-1-2-4-13(12)21-10-5-7-11(8-6-10)22(19,20)16-9-14(17)18/h1-8,16H,9H2,(H,17,18)
• InChIKey: OUJVPHDKPKCGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chlorophenoxy)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(2-chlorophenoxy)benzenesulfonamidoacetic acid
• Synonyms: 2-[4-(2-Chlorophenoxy)phenylsulfonylamino]acetic acid; N-[4-(2-Chlorophenoxy)phenylsulfonyl]glycine; N-[4-(2-氯苯氧基)苯基磺酰基]甘氨酸

Database IDs

• CAS Number: 606945-28-2
• MDL Number: MFCD03619089
• PubChem SID: 180682820
• PubChem CID: 698024

CALCULATED PROPERTIES

• Acid pKa: 2.4655526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5290538
• LogD (pH = 7.4): -1.127879
• Log P: 2.3852677
• Molar Refractivity: 80.2428 cm^3
• Polarizability: 32.131844 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-160°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%