[(1E)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]amino 4-methylbenzene-1-sulfonate

• ChemBase ID: 167637
• Molecular Formular: C18H19NO4S
• Molecular Mass: 345.41276
• Monoisotopic Mass: 345.10347909
• SMILES: c1cc(cc2c1CCC/C/2=N\OS(=O)(=O)c1ccc(cc1)C)OC
• Canonical SMILES: COc1ccc2c(c1)/C(=N/OS(=O)(=O)c1ccc(cc1)C)/CCC2
• InChI: InChI=1S/C18H19NO4S/c1-13-6-10-16(11-7-13)24(20,21)23-19-18-5-3-4-14-8-9-15(22-2)12-17(14)18/h6-12H,3-5H2,1-2H3/b19-18+
• InChIKey: JYVZHEYOQGNVJZ-VHEBQXMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]amino 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [(1E)-7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene]amino 4-methylbenzenesulfonate
• Synonyms: 3,4-Dihydro-7-methoxy-1(2H)-naphthalenone O-[(4-Methylphenyl)sulfonyl]oxime; 3,4-Dihydro-7-methoxy-2H-1-naphthalenone-O-tosyloxime

Database IDs

• CAS Number: 99833-87-1
• PubChem SID: 162261770
• PubChem CID: 5379270

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3988113
• LogD (pH = 7.4): 4.3988123
• Log P: 4.3988123
• Molar Refractivity: 92.5543 cm^3
• Polarizability: 36.306583 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 133-134°C

REFERENCES

• Dijkstra, D., et al.: J. Med. Chem., 45, 3022 (2002)