11-sulfanylundecanoic acid

• ChemBase ID: 5798
• Molecular Formular: C11H22O2S
• Molecular Mass: 218.35618
• Monoisotopic Mass: 218.13405094
• SMILES: O=C(O)CCCCCCCCCCS
• Canonical SMILES: SCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)
• InChIKey: GWOLZNVIRIHJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-sulfanylundecanoic acid
• IUPAC Traditional name: 11-sulfanylundecanoic acid; 11-mercaptoundecanoic acid
• Synonyms: 11-MERCAPTOUNDECANOIC ACID; MUA; MUDA; 11-Mercaptoundecanoic acid; 11-巯基十一烷酸

Database IDs

• CAS Number: 71310-21-9
• MDL Number: MFCD00022096
• PubChem SID: 24868253; 99444642; 160969225
• PubChem CID: 543502

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9520173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1926167
• LogD (pH = 7.4): 1.4328526
• Log P: 3.8484302
• Molar Refractivity: 62.0359 cm^3
• Polarizability: 24.554588 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.48
• LOG S: -4.29
• Solubility (Water): 1.11e-02 g/l

PROPERTIES

Physical Property

• Melting Point: 46-50 °C(lit.)
• Flash Point: >110 °C; >230 °F

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: 95%; 98%
• Linear Formula: HS(CH2)10CO2H

DETAILS

DrugBank - DB08171

Drug information: experimental

Sigma Aldrich - 674427

Application
Used in preparation of a tetrafluorophenyl-activated ester self-assembled monolayer which immobilized amine-modified oligonucleotides1 and DNA.2 Also used to create 3D Assembled Gold Nanostructures for Plasmonic Biosensors.3
Packaging
500 mg in glass bottle

Sigma Aldrich - 450561

Application
Used in preparation of nanocomposite materials.1
Packaging
25 g in poly bottle
5 g in glass bottle