2-{[(cyclooctylcarbamoyl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 230763
• Molecular Formular: C17H23NO3S
• Molecular Mass: 321.43442
• Monoisotopic Mass: 321.1398646
• SMILES: c1(C(=O)O)c(SCC(=O)NC2CCCCCCC2)cccc1
• Canonical SMILES: O=C(NC1CCCCCCC1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C17H23NO3S/c19-16(18-13-8-4-2-1-3-5-9-13)12-22-15-11-7-6-10-14(15)17(20)21/h6-7,10-11,13H,1-5,8-9,12H2,(H,18,19)(H,20,21)
• InChIKey: WJCIEXIEFPHIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(cyclooctylcarbamoyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(cyclooctylcarbamoyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-Cyclooctylcarbamoylmethylsulfanyl-benzoic acid

Database IDs

• MDL Number: MFCD03949347
• PubChem SID: 164286673
• PubChem CID: 2341506

CALCULATED PROPERTIES

• Acid pKa: 3.3945549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4380566
• LogD (pH = 7.4): 0.12655103
• Log P: 3.5308366
• Molar Refractivity: 89.2404 cm^3
• Polarizability: 34.60207 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170°C
• Hydrophobicity(logP): 3.514

Product Information

• Purity: 95%