1-(phenylsulfanyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 272880
• Molecular Formular: C12H14O2S
• Molecular Mass: 222.30336
• Monoisotopic Mass: 222.07145069
• SMILES: C1(C(=O)O)(Sc2ccccc2)CCCC1
• Canonical SMILES: OC(=O)C1(CCCC1)Sc1ccccc1
• InChI: InChI=1S/C12H14O2S/c13-11(14)12(8-4-5-9-12)15-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
• InChIKey: UZNNSIJKERNYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylsulfanyl)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(phenylsulfanyl)cyclopentane-1-carboxylic acid
• Synonyms: 1-(phenylsulfanyl)cyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD01735383
• PubChem SID: 164328790
• PubChem CID: 3044621

CALCULATED PROPERTIES

• Acid pKa: 4.2007847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0330186
• LogD (pH = 7.4): 0.31803903
• Log P: 3.3509614
• Molar Refractivity: 61.5021 cm^3
• Polarizability: 24.203094 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 3.256

Product Information

• Purity: 95%