6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

• ChemBase ID: 252580
• Molecular Formular: C15H14O2S
• Molecular Mass: 258.33546
• Monoisotopic Mass: 258.07145069
• SMILES: c1(c2c(sc1)CC(CC2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc2c1CCC(C2)c1ccccc1
• InChI: InChI=1S/C15H14O2S/c16-15(17)13-9-18-14-8-11(6-7-12(13)14)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2,(H,16,17)
• InChIKey: ZJGLZSUOMCGIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• IUPAC Traditional name: 6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• Synonyms: 6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444411
• PubChem SID: 164308490
• PubChem CID: 16227305

CALCULATED PROPERTIES

• Acid pKa: 3.5377364
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4614203
• LogD (pH = 7.4): 1.0530188
• Log P: 4.416787
• Molar Refractivity: 72.4839 cm^3
• Polarizability: 27.31272 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.629

Product Information

• Purity: 95%