3-methanesulfonylprop-1-yne

• ChemBase ID: 144280
• Molecular Formular: C4H6O2S
• Molecular Mass: 118.15424
• Monoisotopic Mass: 118.00885043
• SMILES: CS(=O)(=O)CC#C
• Canonical SMILES: C#CCS(=O)(=O)C
• InChI: InChI=1S/C4H6O2S/c1-3-4-7(2,5)6/h1H,4H2,2H3
• InChIKey: ALPBMPMAKKNWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylprop-1-yne
• IUPAC Traditional name: 3-methanesulfonylprop-1-yne
• Synonyms: 3-(Methylsulfonyl)-1-propyne; 3-（甲磺酰基）-1-丙炔

Database IDs

• CAS Number: 111247-76-8
• MDL Number: MFCD16295421
• PubChem SID: 162238495
• PubChem CID: 14241464

CALCULATED PROPERTIES

• Acid pKa: 16.707558
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9206995
• LogD (pH = 7.4): -0.9206995
• Log P: -0.9206995
• Molar Refractivity: 28.0302 cm^3
• Polarizability: 11.224264 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.224 g/mL at 25 °C
• Refractive Index: n20/D 1.485

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H6O2S

DETAILS

Sigma Aldrich - 718319

Packaging
5 g in glass bottle