calcium bis([(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate)

• ChemBase ID: 108773
• Molecular Formular: C20H30CaO8S2
• Molecular Mass: 502.6554
• Monoisotopic Mass: 502.1008009
• SMILES: [Ca+2].CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2.CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)[O-])C(=O)C2
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)[O-])(C)C.O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)[O-])(C)C.[Ca+2]
• InChI: InChI=1S/2C10H16O4S.Ca/c2*1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;/h2*7H,3-6H2,1-2H3,(H,12,13,14);/q;;+2/p-2/t2*7-,10-;/m11./s1
• InChIKey: LWHOBNQPGHHZQX-REYDLGKFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis([(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate)
• IUPAC Traditional name: calcium(2+) bis((R)-camphorsulfonate)
• Synonyms: CALCIUM CAMPHORSULFONATE

Database IDs

• CAS Number: 1331-87-9
• EC Number: 215-564-5
• PubChem SID: 162094475
• PubChem CID: 102114

CALCULATED PROPERTIES

• Acid pKa: -0.8099843
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3937413
• LogD (pH = 7.4): -1.393791
• Log P: 0.9826071
• Molar Refractivity: 53.539 cm^3
• Polarizability: 22.360758 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208664

MP Biomedicals Rare Chemical collection