16-[(15-carboxypentadecyl)disulfanyl]hexadecanoic acid

• ChemBase ID: 141432
• Molecular Formular: C32H62O4S2
• Molecular Mass: 574.96228
• Monoisotopic Mass: 574.40895246
• SMILES: C(CCCCCCCC(=O)O)CCCCCCCSSCCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C32H62O4S2/c33-31(34)27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-37-38-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32(35)36/h1-30H2,(H,33,34)(H,35,36)
• InChIKey: ZTNVZBUWXNGAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-[(15-carboxypentadecyl)disulfanyl]hexadecanoic acid
• IUPAC Traditional name: 16-[(15-carboxypentadecyl)disulfanyl]hexadecanoic acid
• Synonyms: 16,16′-Dithiobis-hexadecanoic acid; 16-Carboxyhexadecyl disulfide; 16-羧基十六烷基二硫化物

Database IDs

• CAS Number: 112122-99-3
• MDL Number: MFCD12545995
• PubChem SID: 162235666
• PubChem CID: 22673126

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 10.663959
• LogD (pH = 7.4): 7.1456885
• Log P: 11.97557
• Molar Refractivity: 168.5936 cm^3
• Polarizability: 66.85512 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 106-111 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C32H64O4S2

DETAILS

Sigma Aldrich - 674443

Packaging
250 mg in glass bottle