2-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 230766
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: C12(NC(=O)CSc3c(C(=O)O)cccc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C19H23NO3S/c21-17(11-24-16-4-2-1-3-15(16)18(22)23)20-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,20,21)(H,22,23)
• InChIKey: VFTFNANXAXYBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-(Adamantan-1-ylcarbamoylmethylsulfanyl)-benzoic acid

Database IDs

• MDL Number: MFCD03949351
• PubChem SID: 164286676
• PubChem CID: 3837339

CALCULATED PROPERTIES

• Acid pKa: 3.3945549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8410548
• LogD (pH = 7.4): -0.4704505
• Log P: 2.933835
• Molar Refractivity: 94.641 cm^3
• Polarizability: 36.831337 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.024

Product Information

• Purity: 95%