2-chloro-5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid

• ChemBase ID: 228594
• Molecular Formular: C16H14ClNO4S
• Molecular Mass: 351.80466
• Monoisotopic Mass: 351.03320661
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H14ClNO4S/c17-15-6-5-13(9-14(15)16(19)20)23(21,22)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10H2,(H,19,20)
• InChIKey: ZQASRJZDHNXUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)benzoic acid
• Synonyms: 2-Chloro-5-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)-benzoic acid

Database IDs

• MDL Number: MFCD02725135
• PubChem SID: 164284504
• PubChem CID: 2368750

CALCULATED PROPERTIES

• Acid pKa: 2.7407696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36071837
• LogD (pH = 7.4): -0.44578555
• Log P: 3.052618
• Molar Refractivity: 87.9925 cm^3
• Polarizability: 34.272858 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.455

Product Information

• Purity: 95%