propane-1-sulfonic acid

• ChemBase ID: 157826
• Molecular Formular: C3H8O3S
• Molecular Mass: 124.15882
• Monoisotopic Mass: 124.01941512
• SMILES: CCCS(=O)(=O)O
• Canonical SMILES: CCCS(=O)(=O)O
• InChI: InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)
• InChIKey: KCXFHTAICRTXLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1-sulfonic acid
• IUPAC Traditional name: propanesulfonic acid
• Synonyms: 1-Propanesulfonic acid; 1-丙磺酸

Database IDs

• CAS Number: 5284-66-2
• EC Number: 226-114-2
• MDL Number: MFCD00041889
• Beilstein Number: 1747491
• PubChem SID: 162251963; 24844911
• PubChem CID: 78938

CALCULATED PROPERTIES

• Acid pKa: -1.0590653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3052244
• LogD (pH = 7.4): -2.3052526
• Log P: 0.071146
• Molar Refractivity: 25.9279 cm^3
• Polarizability: 11.006217 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: clear brown liquid (clear)
• Density: 1.25 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.44

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2586
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 14-34
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2586 8/PG 3
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥99.0% (T)
• Grade: technical
• Linear Formula: CH3CH2CH2SO3H