4-(bromomethyl)adamantan-2-yl 4-nitrobenzene-1-sulfonate

• ChemBase ID: 83512
• Molecular Formular: C17H20BrNO5S
• Molecular Mass: 430.3134
• Monoisotopic Mass: 429.02455575
• SMILES: S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])OC1C2C(C3CC1CC(C3)C2)CBr
• Canonical SMILES: BrCC1C2CC3CC1C(C(C2)C3)OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C17H20BrNO5S/c18-9-16-11-5-10-6-12(8-11)17(15(16)7-10)24-25(22,23)14-3-1-13(2-4-14)19(20)21/h1-4,10-12,15-17H,5-9H2
• InChIKey: QEFDBEIHKLONII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)adamantan-2-yl 4-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 4-(bromomethyl)adamantan-2-yl 4-nitrobenzenesulfonate
• Synonyms: 4-(bromomethyl)-2-adamantyl 4-nitrobenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00167866
• PubChem SID: 162070630
• PubChem CID: 590094

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1162815
• LogD (pH = 7.4): 4.1162815
• Log P: 4.1162815
• Molar Refractivity: 96.3725 cm^3
• Polarizability: 37.958908 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true