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

• ChemBase ID: 241105
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c12C(C(=O)O)CCCc1scc2
• Canonical SMILES: OC(=O)C1CCCc2c1ccs2
• InChI: InChI=1S/C9H10O2S/c10-9(11)7-2-1-3-8-6(7)4-5-12-8/h4-5,7H,1-3H2,(H,10,11)
• InChIKey: XGGAZRNXSISDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13192824
• PubChem SID: 164297015
• PubChem CID: 62841259

CALCULATED PROPERTIES

• Acid pKa: 4.8232007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8019799
• LogD (pH = 7.4): 0.029092347
• Log P: 2.561126
• Molar Refractivity: 46.824 cm^3
• Polarizability: 17.928303 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.033

Product Information

• Purity: 95%