2-{4-[2-(hydroxymethyl)phenoxy]benzenesulfonamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 297268
• Molecular Formular: C18H21NO6S2
• Molecular Mass: 411.49244
• Monoisotopic Mass: 411.0810294
• SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1CO
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1CO
• InChI: InChI=1S/C18H21NO6S2/c1-26-11-10-16(18(21)22)19-27(23,24)15-8-6-14(7-9-15)25-17-5-3-2-4-13(17)12-20/h2-9,16,19-20H,10-12H2,1H3,(H,21,22)
• InChIKey: PRDUHVYIACOYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(hydroxymethyl)phenoxy]benzenesulfonamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{4-[2-(hydroxymethyl)phenoxy]benzenesulfonamido}-4-(methylsulfanyl)butanoic acid
• Synonyms: N-[4-(2-Methoxyphenoxy)phenylsulfonyl]-S-methyl-DL-homocysteine; N-[4-(2-甲氧基苯氧基)苯磺酰基]-S-甲基同型半胱氨酸

Database IDs

• CAS Number: 1008965-37-4
• MDL Number: MFCD06409366
• PubChem SID: 180682799
• PubChem CID: 73995173

CALCULATED PROPERTIES

• Acid pKa: 2.8685112
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.34671846
• LogD (pH = 7.4): -1.2546494
• Log P: 2.234066
• Molar Refractivity: 103.8365 cm^3
• Polarizability: 41.22491 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°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%