({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)methyl 4-hydroxybenzoate

• ChemBase ID: 236556
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: C(=O)(c1ccc(cc1)O)OCC(=O)NCCSc1ccc(cc1)C
• Canonical SMILES: O=C(COC(=O)c1ccc(cc1)O)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C18H19NO4S/c1-13-2-8-16(9-3-13)24-11-10-19-17(21)12-23-18(22)14-4-6-15(20)7-5-14/h2-9,20H,10-12H2,1H3,(H,19,21)
• InChIKey: ILILEKNEGILHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)methyl 4-hydroxybenzoate
• IUPAC Traditional name: ({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)methyl 4-hydroxybenzoate
• Synonyms: ({2-[(4-methylphenyl)sulfanyl]ethyl}carbamoyl)methyl 4-hydroxybenzoate

Database IDs

• MDL Number: MFCD07304823
• PubChem SID: 164292466
• PubChem CID: 7603580

CALCULATED PROPERTIES

• Acid pKa: 8.492054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2511091
• LogD (pH = 7.4): 3.2180026
• Log P: 3.2515483
• Molar Refractivity: 94.96 cm^3
• Polarizability: 36.493298 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.933

Product Information

• Purity: 95%