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

• ChemBase ID: 230769
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: c1(C(=O)O)c(SCC(=O)N(C2CCCCC2)C)cccc1
• Canonical SMILES: O=C(N(C1CCCCC1)C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C16H21NO3S/c1-17(12-7-3-2-4-8-12)15(18)11-21-14-10-6-5-9-13(14)16(19)20/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,20)
• InChIKey: MQGOIGPVPBTXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-[(Cyclohexyl-methyl-carbamoyl)-methylsulfanyl]-benzoic acid

Database IDs

• MDL Number: MFCD03949349
• PubChem SID: 164286679
• PubChem CID: 2341510

CALCULATED PROPERTIES

• Acid pKa: 3.3945377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7725786
• LogD (pH = 7.4): -0.5389146
• Log P: 2.8653753
• Molar Refractivity: 84.9351 cm^3
• Polarizability: 32.763607 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.825

Product Information

• Purity: 95%