1-methoxy-1-oxohexane-2-sulfonic acid

• ChemBase ID: 796264
• Molecular Formular: C7H14O5S
• Molecular Mass: 210.24806
• Monoisotopic Mass: 210.05619455
• SMILES: C(=O)(C(CCCC)S(=O)(=O)O)OC
• Canonical SMILES: CCCCC(S(=O)(=O)O)C(=O)OC
• InChI: InChI=1S/C7H14O5S/c1-3-4-5-6(7(8)12-2)13(9,10)11/h6H,3-5H2,1-2H3,(H,9,10,11)
• InChIKey: UBYPTUABMDKJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-1-oxohexane-2-sulfonic acid
• IUPAC Traditional name: 1-methoxy-1-oxohexane-2-sulfonic acid
• Synonyms: Hexanoic acid, 2-sulfo-, 1-methyl ester

Database IDs

• CAS Number: 67633-91-4

CALCULATED PROPERTIES

• Acid pKa: -0.98291343
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2758695
• LogD (pH = 7.4): -1.275903
• Log P: 1.1004955
• Molar Refractivity: 45.9765 cm^3
• Polarizability: 19.183105 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%