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

• ChemBase ID: 230762
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: c1(C(=O)O)c(SCC(=O)NC2CCCCCC2)cccc1
• Canonical SMILES: O=C(NC1CCCCCC1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C16H21NO3S/c18-15(17-12-7-3-1-2-4-8-12)11-21-14-10-6-5-9-13(14)16(19)20/h5-6,9-10,12H,1-4,7-8,11H2,(H,17,18)(H,19,20)
• InChIKey: LRJYRHQWRBTLFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949348
• PubChem SID: 164286672
• PubChem CID: 2341508

CALCULATED PROPERTIES

• Acid pKa: 3.3945549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9934879
• LogD (pH = 7.4): -0.31801763
• Log P: 3.086268
• Molar Refractivity: 84.6394 cm^3
• Polarizability: 32.763607 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%