propane-1,3-disulfonic acid

• ChemBase ID: 130558
• Molecular Formular: C3H8O6S2
• Molecular Mass: 204.22202
• Monoisotopic Mass: 203.97622998
• SMILES: C(CS(=O)(=O)O)CS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)CCCS(=O)(=O)O
• InChI: InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
• InChIKey: MGNVWUDMMXZUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propane-1,3-disulfonic acid
• IUPAC Traditional name: eprodisate
• Synonyms: 1,3-Propanedisulfonic acid; 1,3-丙二磺酸

Database IDs

• CAS Number: 21668-77-9
• MDL Number: MFCD00191482
• PubChem SID: 24898947; 162224836
• PubChem CID: 428573

CALCULATED PROPERTIES

• Acid pKa: -1.9697242
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.4807143
• LogD (pH = 7.4): -6.4807315
• Log P: -1.7279339
• Molar Refractivity: 36.207 cm^3
• Polarizability: 15.948354 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.33
• Refractive Index: 1.4220

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 20/21/22-34; 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312 + H332-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 70% w/v aq. soln.
• Concentration: 70% in H2O
• Impurities: ≤5% n-butanol(w/v)