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

• ChemBase ID: 287159
• Molecular Formular: C10H15NaO4S
• Molecular Mass: 254.27847
• Monoisotopic Mass: 254.05887424
• SMILES: O=S(=O)(C[C@@]12C(C)(C)[C@@H](CC1=O)CC2)[O-].[Na+]
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)[O-])(C)C.[Na+]
• InChI: InChI=1S/C10H16O4S.Na/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);/q;+1/p-1/t7-,10-;/m1./s1
• InChIKey: AWMAOFAHBPCBHJ-YZUKSGEXSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonate
• IUPAC Traditional name: sodium (R)-camphorsulfonate
• Synonyms: Sodium ((1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonate

Database IDs

• CAS Number: 21791-94-6
• MDL Number: MFCD00216827
• PubChem SID: 180672690
• PubChem CID: 23692755

CALCULATED PROPERTIES

• 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: 2
• Lipinski's Rule of Five: true
• Acid pKa: -0.8099843

PROPERTIES

Product Information

• Purity: 95+%