16-(methanesulfonylsulfanyl)hexadecanoic acid

• ChemBase ID: 172844
• Molecular Formular: C17H34O4S2
• Molecular Mass: 366.57946
• Monoisotopic Mass: 366.18985157
• SMILES: CS(=O)(=O)SCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCCSS(=O)(=O)C
• InChI: InChI=1S/C17H34O4S2/c1-23(20,21)22-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(18)19/h2-16H2,1H3,(H,18,19)
• InChIKey: REUUDPJEVIDJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(methanesulfonylsulfanyl)hexadecanoic acid
• IUPAC Traditional name: 16-(methanesulfonylsulfanyl)hexadecanoic acid
• Synonyms: MTS-16-HDA; 16-Methanethiosulfonyl Hexadecanoic Acid

Database IDs

• CAS Number: 887406-81-7
• PubChem SID: 164228754
• PubChem CID: 4577142

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.595207
• LogD (pH = 7.4): 2.836072
• Log P: 5.2510123
• Molar Refractivity: 98.2637 cm^3
• Polarizability: 39.86656 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 99-101°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M259940

A sulfhydryl cross-linking reagent.