2-[5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)thiophen-2-yl]acetic acid

• ChemBase ID: 252666
• Molecular Formular: C15H15NO4S2
• Molecular Mass: 337.4139
• Monoisotopic Mass: 337.04424997
• SMILES: S(=O)(=O)(c1sc(CC(=O)O)cc1)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)Cc1ccc(s1)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H15NO4S2/c17-14(18)9-13-5-6-15(21-13)22(19,20)16-8-7-11-3-1-2-4-12(11)10-16/h1-6H,7-10H2,(H,17,18)
• InChIKey: JJSCUQATQABTKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)thiophen-2-yl]acetic acid
• IUPAC Traditional name: [5-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)thiophen-2-yl]acetic acid
• Synonyms: [5-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)thien-2-yl]acetic acid

Database IDs

• MDL Number: MFCD08444477
• PubChem SID: 164308576
• PubChem CID: 16227371

CALCULATED PROPERTIES

• Acid pKa: 3.6006694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61290395
• LogD (pH = 7.4): -0.8351898
• Log P: 2.507616
• Molar Refractivity: 83.2889 cm^3
• Polarizability: 32.94062 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.383

Product Information

• Purity: 95%