2-[(4-chlorophenyl)sulfanyl]cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 246343
• Molecular Formular: C13H13ClO2S
• Molecular Mass: 268.75912
• Monoisotopic Mass: 268.03247834
• SMILES: C1(=C(Sc2ccc(Cl)cc2)CCCC1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)SC1=C(CCCC1)C(=O)O
• InChI: InChI=1S/C13H13ClO2S/c14-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)13(15)16/h5-8H,1-4H2,(H,15,16)
• InChIKey: KODGBPFDNNPAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]cyclohex-1-ene-1-carboxylic acid
• Synonyms: 2-[(4-chlorophenyl)thio]cyclohex-1-ene-1-carboxylic acid

Database IDs

• MDL Number: MFCD06660813
• PubChem SID: 164302253
• PubChem CID: 4961931

CALCULATED PROPERTIES

• Acid pKa: 4.157268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.437034
• LogD (pH = 7.4): 0.7341699
• Log P: 3.7962415
• Molar Refractivity: 72.2761 cm^3
• Polarizability: 27.680141 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%