1-oxo-14,17,20,23-tetraoxa-2-thiapentacosan-25-oic acid

• ChemBase ID: 143434
• Molecular Formular: C20H38O7S
• Molecular Mass: 422.57652
• Monoisotopic Mass: 422.23382456
• SMILES: C(CCCCCOCCOCCOCCOCC(=O)O)CCCCCSC=O
• Canonical SMILES: O=CSCCCCCCCCCCCOCCOCCOCCOCC(=O)O
• InChI: InChI=1S/C20H38O7S/c21-19-28-17-9-7-5-3-1-2-4-6-8-10-24-11-12-25-13-14-26-15-16-27-18-20(22)23/h19H,1-18H2,(H,22,23)
• InChIKey: HQIKYCFDGNDPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-14,17,20,23-tetraoxa-2-thiapentacosan-25-oic acid
• IUPAC Traditional name: 1-oxo-14,17,20,23-tetraoxa-2-thiapentacosan-25-oic acid
• Synonyms: [1-(Methylcarbonylthio)undec-11-yl]tri(ethylene glycol) acetic acid; [11-(Methylcarbonylthio)undecyl]tri(ethylene glycol) acetic acid

Database IDs

• CAS Number: 1262769-96-9
• MDL Number: MFCD18252675
• PubChem SID: 162237653
• PubChem CID: 71310954

CALCULATED PROPERTIES

• Acid pKa: 3.618135
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.626225
• LogD (pH = 7.4): 0.16746068
• Log P: 3.5040855
• Molar Refractivity: 111.2428 cm^3
• Polarizability: 44.08181 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C21H40O7S

DETAILS

Sigma Aldrich - 725579

Packaging
250 mg in glass bottle