ethyl 2-(octadecylsulfanyl)benzoate

• ChemBase ID: 138749
• Molecular Formular: C27H46O2S
• Molecular Mass: 434.71794
• Monoisotopic Mass: 434.32185171
• SMILES: CCCCCCCCCCCCCCCCCCSc1ccccc1C(=O)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCSc1ccccc1C(=O)OCC
• InChI: InChI=1S/C27H46O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-30-26-23-20-19-22-25(26)27(28)29-4-2/h19-20,22-23H,3-18,21,24H2,1-2H3
• InChIKey: XDOLGRZYUPFCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(octadecylsulfanyl)benzoate
• IUPAC Traditional name: ethyl 2-(octadecylsulfanyl)benzoate
• Synonyms: Ethyl 2-(octadecylthio)benzoate; 2-(十八烷基硫代)苯甲酸乙酯

Database IDs

• CAS Number: 74010-84-7
• MDL Number: MFCD00157258
• PubChem SID: 162233000
• PubChem CID: 5156216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.40583
• LogD (pH = 7.4): 10.40583
• Log P: 10.40583
• Molar Refractivity: 133.9276 cm^3
• Polarizability: 52.836227 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)17SC6H4CO2C2H5