2-[2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase ID: 228769
• Molecular Formular: C15H15NO4S2
• Molecular Mass: 337.4139
• Monoisotopic Mass: 337.04424997
• SMILES: S(=O)(=O)(N1C(CC(=O)O)c2c(CC1)cccc2)c1sccc1
• Canonical SMILES: OC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H15NO4S2/c17-14(18)10-13-12-5-2-1-4-11(12)7-8-16(13)22(19,20)15-6-3-9-21-15/h1-6,9,13H,7-8,10H2,(H,17,18)
• InChIKey: WUYJBTGLTAOXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophene-2-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC Traditional name: [2-(thiophene-2-sulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• Synonyms: [2-(Thiophene-2-sulfonyl)-1,2,3,4-tetrahydro-isoquinolin-1-yl]-acetic acid

Database IDs

• MDL Number: MFCD02710550
• PubChem SID: 164284679
• PubChem CID: 3681718

CALCULATED PROPERTIES

• Acid pKa: 3.9793065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.98283213
• LogD (pH = 7.4): -0.65862745
• Log P: 2.5121913
• Molar Refractivity: 82.6514 cm^3
• Polarizability: 32.940826 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.894

Product Information

• Purity: 95%