methoxysulfonic acid

• ChemBase ID: 128329
• Molecular Formular: CH4O4S
• Molecular Mass: 112.10506
• Monoisotopic Mass: 111.98302961
• SMILES: OS(=O)(=O)OC
• Canonical SMILES: COS(=O)(=O)O
• InChI: InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)
• InChIKey: JZMJDSHXVKJFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methoxysulfonic acid
• IUPAC Traditional name: methyl sulfate
• Synonyms: Methyl sulfate; Methylsulfuric acid; Methyl hydrogen sulfate; Monomethyl sulfate; Methyl bisulfate

Database IDs

• CAS Number: 75-93-4
• PubChem SID: 162222637
• PubChem CID: 6412
• Wikipedia Title: Methyl_bisulfate

CALCULATED PROPERTIES

• Acid pKa: -2.3668854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8399887
• LogD (pH = 7.4): -2.8399901
• Log P: -0.4635913
• Molar Refractivity: 18.2531 cm^3
• Polarizability: 8.226902 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true