2-[4-(2-chlorophenoxy)benzenesulfonamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 297200
• Molecular Formular: C17H18ClNO5S2
• Molecular Mass: 415.91152
• Monoisotopic Mass: 415.03149236
• SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H18ClNO5S2/c1-25-11-10-15(17(20)21)19-26(22,23)13-8-6-12(7-9-13)24-16-5-3-2-4-14(16)18/h2-9,15,19H,10-11H2,1H3,(H,20,21)
• InChIKey: VVLBKESFOSFQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chlorophenoxy)benzenesulfonamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[4-(2-chlorophenoxy)benzenesulfonamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: N-[4-(2-Chlorophenoxy)phenylsulfonyl]-S-methyl-DL-homocysteine; N-[4-(2-氯苯氧基)苯基磺酰基]-S-甲基同型半胱氨酸

Database IDs

• CAS Number: 1009715-74-5
• MDL Number: MFCD06409358
• PubChem SID: 180682731
• PubChem CID: 3679025

CALCULATED PROPERTIES

• Acid pKa: 2.8491514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0075774
• LogD (pH = 7.4): 0.11502323
• Log P: 3.6054604
• Molar Refractivity: 101.8254 cm^3
• Polarizability: 40.678043 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-137°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%