[(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid

• ChemBase ID: 796164
• Molecular Formular: C10H16O4S
• Molecular Mass: 232.29664
• Monoisotopic Mass: 232.07692999
• SMILES: C(S(=O)(=O)O)[C@]12C([C@H](CC1=O)CC2)(C)C
• Canonical SMILES: O=C1C[C@H]2C([C@@]1(CC2)CS(=O)(=O)O)(C)C
• InChI: InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m0/s1
• InChIKey: MIOPJNTWMNEORI-XVKPBYJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4S)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid
• IUPAC Traditional name: (S)-camphorsulfonic acid
• Synonyms: ((1R,4S)-7,7-DiMethyl-2-oxobicyclo[2.2.1]heptan-1-yl)Methanesulfonic acid

Database IDs

• CAS Number: 35963-20-3

CALCULATED PROPERTIES

• Acid pKa: -0.8099843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3937413
• LogD (pH = 7.4): -1.393791
• Log P: 0.9826071
• Molar Refractivity: 54.6607 cm^3
• Polarizability: 22.475769 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%