11-[(10-carboxydecyl)disulfanyl]undecanoic acid

• ChemBase ID: 141433
• Molecular Formular: C22H42O4S2
• Molecular Mass: 434.69648
• Monoisotopic Mass: 434.25245182
• SMILES: C(CCCCCSSCCCCCCCCCCC(=O)O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCCSSCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H42O4S2/c23-21(24)17-13-9-5-1-3-7-11-15-19-27-28-20-16-12-8-4-2-6-10-14-18-22(25)26/h1-20H2,(H,23,24)(H,25,26)
• InChIKey: ZVJYVLSWSYMCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-[(10-carboxydecyl)disulfanyl]undecanoic acid
• IUPAC Traditional name: 11-[(10-carboxydecyl)disulfanyl]undecanoic acid
• Synonyms: 11,11′-Dithiobis-undecansäure; 11,11′-Dithiobis-undecanoic acid; Bis(10-carboxydecyl)disulfide; 11,11′-二硫代双十一烷酸; 双(10-羧癸基)二硫化物

Database IDs

• CAS Number: 23483-56-9
• MDL Number: MFCD11045337
• PubChem SID: 162235667
• PubChem CID: 15748524

CALCULATED PROPERTIES

• Acid pKa: 4.6509895
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.218272
• LogD (pH = 7.4): 2.700002
• Log P: 7.529883
• Molar Refractivity: 122.5836 cm^3
• Polarizability: 48.436363 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 93-97 °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: 99%
• Empirical Formula (Hill Notation): C22H42O4S2

DETAILS

Sigma Aldrich - 674451

Packaging
250 mg in glass bottle