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

• ChemBase ID: 252667
• Molecular Formular: C14H13NO4S2
• Molecular Mass: 323.38732
• Monoisotopic Mass: 323.0285999
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1Cc2c(CC1)cccc2
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H13NO4S2/c16-14(17)13-12(6-8-20-13)21(18,19)15-7-5-10-3-1-2-4-11(10)9-15/h1-4,6,8H,5,7,9H2,(H,16,17)
• InChIKey: DTKJYYPJXFMPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444478
• PubChem SID: 164308577
• PubChem CID: 16227372

CALCULATED PROPERTIES

• Acid pKa: 3.0631983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04319314
• LogD (pH = 7.4): -1.105137
• Log P: 2.3614547
• Molar Refractivity: 80.0776 cm^3
• Polarizability: 31.101889 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.018

Product Information

• Purity: 95%