2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 13452
• Molecular Formular: C13H17NO6S2
• Molecular Mass: 347.40718
• Monoisotopic Mass: 347.04972927
• SMILES: C1COc2c(O1)ccc(c2)S(=O)(=O)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C13H17NO6S2/c1-21-7-4-10(13(15)16)14-22(17,18)9-2-3-11-12(8-9)20-6-5-19-11/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
• InChIKey: QTBNGVGNHZWMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonylamino)-4-methylsulfanyl-butyric acid

Database IDs

• MDL Number: MFCD00704307
• PubChem SID: 160976759
• PubChem CID: 3153126

CALCULATED PROPERTIES

• Acid pKa: 2.8269749
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.603102
• LogD (pH = 7.4): -2.4781492
• Log P: 1.0142611
• Molar Refractivity: 81.7372 cm^3
• Polarizability: 32.84414 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 96°C
• Hydrophobicity(logP): 1.613

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%