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

• ChemBase ID: 297308
• Molecular Formular: C17H18ClNO5S
• Molecular Mass: 383.84652
• Monoisotopic Mass: 383.05942136
• SMILES: CC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl)C
• InChI: InChI=1S/C17H18ClNO5S/c1-11(2)16(17(20)21)19-25(22,23)13-9-7-12(8-10-13)24-15-6-4-3-5-14(15)18/h3-11,16,19H,1-2H3,(H,20,21)
• InChIKey: CLUCIOWWTLBRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chlorophenoxy)benzenesulfonamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[4-(2-chlorophenoxy)benzenesulfonamido]-3-methylbutanoic acid
• Synonyms: N-[4-(2-Chlorophenoxy)phenylsulfonyl]-DL-valine; N-[4-(2-氯苯氧基)苯磺酰基]缬氨酸

Database IDs

• MDL Number: MFCD05866545
• PubChem SID: 180682839
• PubChem CID: 2958979

CALCULATED PROPERTIES

• Acid pKa: 2.8012414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2017117
• LogD (pH = 7.4): 0.3471296
• Log P: 3.8415272
• Molar Refractivity: 93.7323 cm^3
• Polarizability: 37.613117 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-152°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%