2-(chloromethyl)bicyclo[2.2.2]octan-1-yl 4-nitrobenzene-1-sulfonate

• ChemBase ID: 83480
• Molecular Formular: C15H18ClNO5S
• Molecular Mass: 359.82512
• Monoisotopic Mass: 359.05942136
• SMILES: S(=O)(=O)(c1ccc(cc1)[N+](=O)[O-])OC12C(CC(CC1)CC2)CCl
• Canonical SMILES: ClCC1CC2CCC1(CC2)OS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H18ClNO5S/c16-10-12-9-11-5-7-15(12,8-6-11)22-23(20,21)14-3-1-13(2-4-14)17(18)19/h1-4,11-12H,5-10H2
• InChIKey: ASEXREBOTPYZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)bicyclo[2.2.2]octan-1-yl 4-nitrobenzene-1-sulfonate
• IUPAC Traditional name: 2-(chloromethyl)bicyclo[2.2.2]octan-1-yl 4-nitrobenzenesulfonate
• Synonyms: 2-(chloromethyl)bicyclo[2.2.2]oct-1-yl 4-nitrobenzene-1-sulphonate

Database IDs

• MDL Number: MFCD00213695
• PubChem SID: 162070598
• PubChem CID: 2780364

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7776344
• LogD (pH = 7.4): 3.7776344
• Log P: 3.7776344
• Molar Refractivity: 86.1618 cm^3
• Polarizability: 34.090744 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true