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

• ChemBase ID: 228645
• Molecular Formular: C14H13NO4S2
• Molecular Mass: 323.38732
• Monoisotopic Mass: 323.0285999
• SMILES: S(=O)(=O)(N1C(Cc2c(C1)cccc2)C(=O)O)c1sccc1
• Canonical SMILES: OC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H13NO4S2/c16-14(17)12-8-10-4-1-2-5-11(10)9-15(12)21(18,19)13-6-3-7-20-13/h1-7,12H,8-9H2,(H,16,17)
• InChIKey: BLLKGHBDKCMCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03724567
• PubChem SID: 164284555
• PubChem CID: 2793016

CALCULATED PROPERTIES

• Acid pKa: 3.4200873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3590146
• LogD (pH = 7.4): -0.9703823
• Log P: 2.427368
• Molar Refractivity: 78.0271 cm^3
• Polarizability: 31.113396 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.539

Product Information

• Purity: 95%