methane(2H)sulfonic acid

• ChemBase ID: 135406
• Molecular Formular: CH4O3S
• Molecular Mass: 96.10566
• Monoisotopic Mass: 95.98811499
• SMILES: OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)O
• InChI: InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
• InChIKey: AFVFQIVMOAPDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methane(^2H)sulfonic acid
• IUPAC Traditional name: methane(^2H)sulfonic acid
• Synonyms: Methane sulfonic acid-d; 甲基磺酸-d (OD)

Database IDs

• CAS Number: 66178-40-3
• MDL Number: MFCD09842701
• PubChem SID: 162229680
• PubChem CID: 71309269

CALCULATED PROPERTIES

• Acid pKa: -1.6106497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3367643
• LogD (pH = 7.4): -3.3367722
• Log P: -0.9603736
• Molar Refractivity: 16.5315 cm^3
• Polarizability: 7.6393585 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167 °C/10 mmHg
• Flash Point: 170 °C; 338 °F
• Density: 1.496 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2922
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 2922 8/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Linear Formula: CH3SO2OD

DETAILS

Sigma Aldrich - 675199

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.