[(1S,4S)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate

• ChemBase ID: 163563
• Molecular Formular: C10H16O6S
• Molecular Mass: 264.29544
• Monoisotopic Mass: 264.06675923
• SMILES: O.C1(=O)[C@H]2CC[C@@](C1=O)(C2(C)C)CS(=O)(=O)O
• Canonical SMILES: O=C1[C@H]2CC[C@@](C1=O)(C2(C)C)CS(=O)(=O)O.O
• InChI: InChI=1S/C10H14O5S.H2O/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11;/h6H,3-5H2,1-2H3,(H,13,14,15);1H2/t6-,10-;/m1./s1
• InChIKey: YEGBEDZBQAKLIO-MIWKYWLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,4S)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate
• IUPAC Traditional name: [(1S,4S)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate
• Synonyms: (1S,4S)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-methanesulfonic Acid; CQS-OH; Camphorquinone-10-sulfonic Acid Hydrate

Database IDs

• CAS Number: 73413-79-3
• PubChem SID: 162257698
• PubChem CID: 44119703

CALCULATED PROPERTIES

• Acid pKa: -1.0041285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2931412
• LogD (pH = 7.4): -1.2931731
• Log P: 1.0832254
• Molar Refractivity: 55.4316 cm^3
• Polarizability: 22.627258 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 138-140°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C173000

A crystalline water-soluble reagent that is useful for specific, reversible modification of the guanidino groups of arginine residues. Suitable for use with small arginine-containing molecules.

REFERENCES

• Wallace, C.J.A., et al.: Biochem. J., 215, 651 (1983)
• Dailey, H.A., et al.: J. Biol. Chem., 261, 7902 (1983)