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

• ChemBase ID: 91534
• Molecular Formular: C10H16O6S
• Molecular Mass: 264.29544
• Monoisotopic Mass: 264.06675923
• SMILES: O=C1C(=O)[C@@H]2C([C@@]1(CC2)CS(=O)(=O)O)(C)C.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-;/m0./s1
• InChIKey: YEGBEDZBQAKLIO-QWPMWWMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4S)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate
• IUPAC Traditional name: [(1R,4S)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate
• Synonyms: Camphorquinone-10-sulphonic acid hydrate

Database IDs

• CAS Number: 73413-79-3
• MDL Number: MFCD00269942
• PubChem SID: 162078233
• PubChem CID: 71299571

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

• Melting Point: 155-157°C

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - OR7300T

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