2-(11-sulfanylundecyl)benzene-1,4-diol

• ChemBase ID: 143339
• Molecular Formular: C17H28O2S
• Molecular Mass: 296.46802
• Monoisotopic Mass: 296.18100114
• SMILES: c1cc(c(cc1O)CCCCCCCCCCCS)O
• Canonical SMILES: SCCCCCCCCCCCc1cc(O)ccc1O
• InChI: InChI=1S/C17H28O2S/c18-16-11-12-17(19)15(14-16)10-8-6-4-2-1-3-5-7-9-13-20/h11-12,14,18-20H,1-10,13H2
• InChIKey: DYYJRXGKNZGOIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(11-sulfanylundecyl)benzene-1,4-diol
• IUPAC Traditional name: 2-(11-sulfanylundecyl)benzene-1,4-diol
• Synonyms: 2-(11-Mercaptoundecyl)-1,4-benzenediol; MUH; 11-Mercaptoundecylhydroquinone; 11-巯基十一烷基氢醌

Database IDs

• CAS Number: 185839-47-8
• MDL Number: MFCD16876784
• PubChem SID: 162237559
• PubChem CID: 71310930

CALCULATED PROPERTIES

• Acid pKa: 9.699622
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 6.1398873
• LogD (pH = 7.4): 6.137796
• Log P: 6.139914
• Molar Refractivity: 89.0283 cm^3
• Polarizability: 34.78258 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 86-92 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H413
• GHS Precautionary statements: P280
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C17H28O2S

DETAILS

Sigma Aldrich - 728640

Packaging
500 mg in glass bottle