quinolin-2-ylmethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 250187
• Molecular Formular: C17H15NO3S
• Molecular Mass: 313.3709
• Monoisotopic Mass: 313.07726435
• SMILES: S(=O)(=O)(OCc1nc2c(cc1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H15NO3S/c1-13-6-10-16(11-7-13)22(19,20)21-12-15-9-8-14-4-2-3-5-17(14)18-15/h2-11H,12H2,1H3
• InChIKey: RSFASPXOSLVUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinolin-2-ylmethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: quinolin-2-ylmethyl 4-methylbenzenesulfonate
• Synonyms: quinolin-2-ylmethyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 19820-77-0
• MDL Number: MFCD07343861
• PubChem SID: 164306097
• PubChem CID: 7064002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.007298
• LogD (pH = 7.4): 4.009111
• Log P: 4.0091343
• Molar Refractivity: 84.2157 cm^3
• Polarizability: 34.964127 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%