sodium 2-hydroxy-2-(5-methylthiophen-2-yl)acetate

• ChemBase ID: 284097
• Molecular Formular: C7H7NaO3S
• Molecular Mass: 194.18345
• Monoisotopic Mass: 194.00135937
• SMILES: c1(sc(cc1)C)C(C(=O)[O-])O.[Na+]
• Canonical SMILES: [O-]C(=O)C(c1ccc(s1)C)O.[Na+]
• InChI: InChI=1S/C7H8O3S.Na/c1-4-2-3-5(11-4)6(8)7(9)10;/h2-3,6,8H,1H3,(H,9,10);/q;+1/p-1
• InChIKey: IQKYHUBJJDEVHI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-2-(5-methylthiophen-2-yl)acetate
• IUPAC Traditional name: sodium 2-hydroxy-2-(5-methylthiophen-2-yl)acetate
• Synonyms: sodium 2-hydroxy-2-(5-methylthiophen-2-yl)acetate

Database IDs

• MDL Number: MFCD20502066
• PubChem SID: 180669628
• PubChem CID: 54595865

CALCULATED PROPERTIES

• Acid pKa: 4.068711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.010942118
• LogD (pH = 7.4): -1.6637663
• Log P: 1.4545778
• Molar Refractivity: 51.4871 cm^3
• Polarizability: 15.556042 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -1.888

Product Information

• Purity: 95%