{7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid

• ChemBase ID: 156606
• Molecular Formular: C10H14O5S
• Molecular Mass: 246.28016
• Monoisotopic Mass: 246.05619455
• SMILES: CC1(C2CCC1(C(=O)C2=O)CS(=O)(=O)O)C
• Canonical SMILES: O=C1C2CCC(C1=O)(C2(C)C)CS(=O)(=O)O
• InChI: InChI=1S/C10H14O5S/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)
• InChIKey: VQHWAOZYKVGMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid
• IUPAC Traditional name: {7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl}methanesulfonic acid
• Synonyms: Camphorquinone-10-sulfonic acid

Database IDs

• CAS Number: 73413-79-3
• MDL Number: MFCD00213498
• Beilstein Number: 8914479
• PubChem SID: 24852678; 162250743
• PubChem CID: 2921464

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

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C10H14O5S · H2O

DETAILS

Sigma Aldrich - 21330

Other Notes
Water soluble reagent for the specific, reversible modification of arginine1,2