8-(methanesulfonylsulfanyl)octanoic acid

• ChemBase ID: 172708
• Molecular Formular: C9H18O4S2
• Molecular Mass: 254.36682
• Monoisotopic Mass: 254.06465106
• SMILES: CS(=O)(=O)SCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C9H18O4S2/c1-15(12,13)14-8-6-4-2-3-5-7-9(10)11/h2-8H2,1H3,(H,10,11)
• InChIKey: CLHFYHOFMNNBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(methanesulfonylsulfanyl)octanoic acid
• IUPAC Traditional name: 8-(methanesulfonylsulfanyl)octanoic acid
• Synonyms: 8-Methanesulfonylsulfanyloctanoic Acid; 8-[(Methylsulfonyl)thio]octanoic Acid; 8-Methanethiosulfonyl-octanoic Acid

Database IDs

• CAS Number: 1076198-40-7
• PubChem SID: 164228618
• PubChem CID: 29982901

CALCULATED PROPERTIES

• Molar Refractivity: 61.4557 cm^3
• Polarizability: 25.19924 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 4.152716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3309299
• LogD (pH = 7.4): -1.3706018
• Log P: 1.6944631

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 56-59°C

Safety Information

• Storage Condition: -20°C Freezer