(2R)-7-chlorobicyclo[2.2.1]heptan-2-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 83505
• Molecular Formular: C14H17ClO3S
• Molecular Mass: 300.80098
• Monoisotopic Mass: 300.05869308
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O[C@H]1C2C(Cl)C(C1)CC2
• Canonical SMILES: ClC1C2CCC1[C@@H](C2)OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H17ClO3S/c1-9-2-5-11(6-3-9)19(16,17)18-13-8-10-4-7-12(13)14(10)15/h2-3,5-6,10,12-14H,4,7-8H2,1H3/t10?,12?,13-,14?/m1/s1
• InChIKey: BIUHZYBFROEDBT-WWCKNBSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-7-chlorobicyclo[2.2.1]heptan-2-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2R)-7-chlorobicyclo[2.2.1]heptan-2-yl 4-methylbenzenesulfonate
• Synonyms: 7-chlorobicyclo[2.2.1]hept-2-yl 4-methylbenzene-1-sulphonate

Database IDs

• MDL Number: MFCD09260471
• PubChem SID: 162070623
• PubChem CID: 44118962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6758864
• LogD (pH = 7.4): 3.6758864
• Log P: 3.6758864
• Molar Refractivity: 74.3799 cm^3
• Polarizability: 30.209166 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true