sodium 2-methoxybenzene-1-sulfinate

• ChemBase ID: 263173
• Molecular Formular: C7H7NaO3S
• Molecular Mass: 194.18345
• Monoisotopic Mass: 194.00135937
• SMILES: S(=O)(c1c(OC)cccc1)[O-].[Na+]
• Canonical SMILES: COc1ccccc1S(=O)[O-].[Na+]
• InChI: InChI=1S/C7H8O3S.Na/c1-10-6-4-2-3-5-7(6)11(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1
• InChIKey: YCXBFBQPNIPTLD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methoxybenzene-1-sulfinate
• IUPAC Traditional name: sodium 2-methoxybenzenesulfinate
• Synonyms: sodium 2-methoxybenzene-1-sulfinate

Database IDs

• MDL Number: MFCD13195996
• PubChem SID: 164319083
• PubChem CID: 23675415

CALCULATED PROPERTIES

• Acid pKa: 0.15240678
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5972387
• LogD (pH = 7.4): -1.5976939
• Log P: 0.77869904
• Molar Refractivity: 42.5456 cm^3
• Polarizability: 16.821758 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.34

Product Information

• Purity: 95%