1-sulfanyl-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oic acid

• ChemBase ID: 141270
• Molecular Formular: C19H38O10S
• Molecular Mass: 458.56402
• Monoisotopic Mass: 458.21856842
• SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCS)C(=O)O
• Canonical SMILES: SCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C19H38O10S/c20-19(21)1-2-22-3-4-23-5-6-24-7-8-25-9-10-26-11-12-27-13-14-28-15-16-29-17-18-30/h30H,1-18H2,(H,20,21)
• InChIKey: SKYJRDAORYSCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-sulfanyl-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oic acid
• IUPAC Traditional name: 1-sulfanyl-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oic acid
• Synonyms: O-(2-Mercaptoethyl)-O′-(2-carboxyethy)heptaethylene glycol; PEG thiol acid; O-(2-Carboxyethyl)-O′-(2-mercaptoethyl)heptaethylene glycol; O-(2-巯基乙基)-O′-(2-羧基乙基)七乙二醇; PEG 硫羰酸; O-(2-羧基乙基)-O′-(2-巯基乙基)七乙二醇

Database IDs

• MDL Number: MFCD08705300
• PubChem SID: 24885124; 162235505
• PubChem CID: 16218251

CALCULATED PROPERTIES

• Acid pKa: 4.188046
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -1.4139414
• LogD (pH = 7.4): -3.1265674
• Log P: -0.08392315
• Molar Refractivity: 113.5759 cm^3
• Polarizability: 45.029034 Å^3
• Polar Surface Area: 111.14 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (oligomer purity)
• Empirical Formula (Hill Notation): C19H38O10S

DETAILS

Sigma Aldrich - 672688

Application
Used to prepare near infrared fluorochromes for use in imaging.1
Packaging
250 mg in poly bottle