6-(methanesulfonylsulfanyl)hexanoic acid

• ChemBase ID: 174271
• Molecular Formular: C7H14O4S2
• Molecular Mass: 226.31366
• Monoisotopic Mass: 226.03335093
• SMILES: CS(=O)(=O)SCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCSS(=O)(=O)C
• InChI: InChI=1S/C7H14O4S2/c1-13(10,11)12-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9)
• InChIKey: FELVFSYUZJCULW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methanesulfonylsulfanyl)hexanoic acid
• IUPAC Traditional name: 6-(methanesulfonylsulfanyl)hexanoic acid
• Synonyms: 6-[(Methylsulfonyl)thio]hexanoic Acid

Database IDs

• CAS Number: 76078-72-3
• PubChem SID: 164230181
• PubChem CID: 19842162

CALCULATED PROPERTIES

• Acid pKa: 3.7900827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90644884
• LogD (pH = 7.4): -2.4615831
• Log P: 0.8053258
• Molar Refractivity: 52.2537 cm^3
• Polarizability: 21.550575 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M326280

Methanethiosulfonate derivative.