3-[5-(4-butylphenyl)thiophen-2-yl]prop-2-enoic acid

• ChemBase ID: 269590
• Molecular Formular: C17H18O2S
• Molecular Mass: 286.38862
• Monoisotopic Mass: 286.10275082
• SMILES: c1(sc(cc1)/C=C/C(=O)O)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)c1ccc(s1)/C=C/C(=O)O
• InChI: InChI=1S/C17H18O2S/c1-2-3-4-13-5-7-14(8-6-13)16-11-9-15(20-16)10-12-17(18)19/h5-12H,2-4H2,1H3,(H,18,19)
• InChIKey: MHVHXABZECCFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-butylphenyl)thiophen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[5-(4-butylphenyl)thiophen-2-yl]prop-2-enoic acid
• Synonyms: 3-[5-(4-butylphenyl)thiophen-2-yl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD13672985
• PubChem SID: 164325500
• PubChem CID: 43363575

CALCULATED PROPERTIES

• Acid pKa: 4.6640906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6458445
• LogD (pH = 7.4): 2.8680992
• Log P: 5.5400267
• Molar Refractivity: 83.7143 cm^3
• Polarizability: 33.102943 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.069

Product Information

• Purity: 95%