1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-4-ol

• ChemBase ID: 241432
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: S(=O)(=O)(N1c2c(C(CC1)O)cccc2)C
• Canonical SMILES: OC1CCN(c2c1cccc2)S(=O)(=O)C
• InChI: InChI=1S/C10H13NO3S/c1-15(13,14)11-7-6-10(12)8-4-2-3-5-9(8)11/h2-5,10,12H,6-7H2,1H3
• InChIKey: UHHBTBLETZBTJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-4-ol
• IUPAC Traditional name: 1-methanesulfonyl-3,4-dihydro-2H-quinolin-4-ol
• Synonyms: 1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-4-ol

Database IDs

• MDL Number: MFCD20295814
• PubChem SID: 164297342
• PubChem CID: 64310222

CALCULATED PROPERTIES

• Acid pKa: 14.299754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24908684
• LogD (pH = 7.4): -0.24908689
• Log P: -0.24908684
• Molar Refractivity: 57.0204 cm^3
• Polarizability: 22.915344 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.044

Product Information

• Purity: 95%