2-(2,5-dimethylbenzenesulfonamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 236211
• Molecular Formular: C13H19NO4S2
• Molecular Mass: 317.42426
• Monoisotopic Mass: 317.07555009
• SMILES: S(=O)(=O)(NC(C(=O)O)CCSC)c1c(ccc(c1)C)C
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C13H19NO4S2/c1-9-4-5-10(2)12(8-9)20(17,18)14-11(13(15)16)6-7-19-3/h4-5,8,11,14H,6-7H2,1-3H3,(H,15,16)
• InChIKey: GPVBCMKVUYEXIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylbenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(2,5-dimethylbenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: N-(2,5-Dimethylphenylsulfonyl)-S-methyl-DL-homocysteine; 2-{[(2,5-dimethylphenyl)sulfonyl]amino}-4-(methylthio)butanoic acid

Database IDs

• CAS Number: 1008965-15-8
• MDL Number: MFCD05148153
• PubChem SID: 164292121
• PubChem CID: 3157165

CALCULATED PROPERTIES

• Acid pKa: 3.4579914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4959442
• LogD (pH = 7.4): -0.8599121
• Log P: 2.5279713
• Molar Refractivity: 80.8622 cm^3
• Polarizability: 31.962292 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-88°C
• Hydrophobicity(logP): 2.363

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: 95%; 96%