3-hydroxypropane-1-sulfonic acid

• ChemBase ID: 152682
• Molecular Formular: C3H8O4S
• Molecular Mass: 140.15822
• Monoisotopic Mass: 140.01432974
• SMILES: C(CO)CS(=O)(=O)O
• Canonical SMILES: OCCCS(=O)(=O)O
• InChI: InChI=1S/C3H8O4S/c4-2-1-3-8(5,6)7/h4H,1-3H2,(H,5,6,7)
• InChIKey: WQPMYSHJKXVTME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypropane-1-sulfonic acid
• IUPAC Traditional name: 3-hydroxypropane-1-sulfonic acid
• Synonyms: 3-Hydroxypropane-1-sulfonic acid; 3-Hydroxypropane-1-sulfonic acid; 3-羟基丙磺酸

Database IDs

• CAS Number: 15909-83-8
• MDL Number: MFCD00066499
• Beilstein Number: 1753832
• PubChem SID: 24880047; 162246825
• PubChem CID: 85181

CALCULATED PROPERTIES

• Acid pKa: -1.2110442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8147054
• LogD (pH = 7.4): -3.8147252
• Log P: -2.6465878
• Molar Refractivity: 27.813 cm^3
• Polarizability: 11.721896 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.364 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 45-21/22-35
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H350
• GHS Precautionary statements: P201-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 3265 8/PG 1

Product Information

• Purity: ~80% (T); 95+%
• Grade: technical
• Impurities: ~20% water; ≤0.1% 1,3-propane sultone
• Linear Formula: HOCH2CH2CH2SO3H

DETAILS

Sigma Aldrich - 56260

General description
may contain up to ~40% (NMR) 3,3′-Oxydi(propanesulfonic acid)
Packaging
250 mL in glass bottle