5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)thiophene-3-carboxylic acid

• ChemBase ID: 252668
• Molecular Formular: C14H13NO4S2
• Molecular Mass: 323.38732
• Monoisotopic Mass: 323.0285999
• SMILES: S(=O)(=O)(c1cc(cs1)C(=O)O)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)c1csc(c1)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H13NO4S2/c16-14(17)12-7-13(20-9-12)21(18,19)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,16,17)
• InChIKey: XYCHCSLSTDVJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)thiophene-3-carboxylic acid
• Synonyms: 5-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444479
• PubChem SID: 164308578
• PubChem CID: 16227373

CALCULATED PROPERTIES

• Acid pKa: 3.5120523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41492662
• LogD (pH = 7.4): -0.97673976
• Log P: 2.3950112
• Molar Refractivity: 79.4534 cm^3
• Polarizability: 31.104267 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 3.018

Product Information

• Purity: 95%