2-{1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl}acetic acid

• ChemBase ID: 241534
• Molecular Formular: C14H17ClO3S
• Molecular Mass: 300.80098
• Monoisotopic Mass: 300.05869308
• SMILES: c1(sc(cc1)Cl)C(=O)CC1(CC(=O)O)CCCCC1
• Canonical SMILES: O=C(c1ccc(s1)Cl)CC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C14H17ClO3S/c15-12-5-4-11(19-12)10(16)8-14(9-13(17)18)6-2-1-3-7-14/h4-5H,1-3,6-9H2,(H,17,18)
• InChIKey: WKADSFHQRQDZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl}acetic acid
• IUPAC Traditional name: {1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl}acetic acid
• Synonyms: 2-{1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]cyclohexyl}acetic acid

Database IDs

• MDL Number: MFCD12748501
• PubChem SID: 164297444
• PubChem CID: 43804776

CALCULATED PROPERTIES

• Acid pKa: 4.385026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.794877
• LogD (pH = 7.4): 1.0407926
• Log P: 3.940293
• Molar Refractivity: 73.8342 cm^3
• Polarizability: 29.259182 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 4.299

Product Information

• Purity: 95%