7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 276203
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(cc1)CCNC2
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)CNCC2)N1CCOCC1
• InChI: InChI=1S/C13H18N2O3S/c16-19(17,15-5-7-18-8-6-15)13-2-1-11-3-4-14-10-12(11)9-13/h1-2,9,14H,3-8,10H2
• InChIKey: QTHZOTBJKWLROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD11580694
• PubChem SID: 164332113
• PubChem CID: 21983663

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4756455
• LogD (pH = 7.4): -0.8447941
• Log P: 0.4063656
• Molar Refractivity: 73.6414 cm^3
• Polarizability: 29.192793 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.736

Product Information

• Purity: 95%