1,2,3,4-tetrahydroquinoline-7-sulfonic acid

• ChemBase ID: 241954
• Molecular Formular: C9H11NO3S
• Molecular Mass: 213.25354
• Monoisotopic Mass: 213.04596422
• SMILES: S(=O)(=O)(c1cc2NCCCc2cc1)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)NCCC2
• InChI: InChI=1S/C9H11NO3S/c11-14(12,13)8-4-3-7-2-1-5-10-9(7)6-8/h3-4,6,10H,1-2,5H2,(H,11,12,13)
• InChIKey: VWQWATUHZIFCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-7-sulfonic acid
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-7-sulfonic acid
• Synonyms: 1,2,3,4-tetrahydroquinoline-7-sulfonic acid

Database IDs

• MDL Number: MFCD09839673
• PubChem SID: 164297864
• PubChem CID: 13750913

CALCULATED PROPERTIES

• Acid pKa: -2.714087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5277597
• LogD (pH = 7.4): -1.2397051
• Log P: 0.57841265
• Molar Refractivity: 54.7849 cm^3
• Polarizability: 20.812407 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.602

Product Information

• Purity: 95%