2-sulfobutanedioic acid

• ChemBase ID: 151407
• Molecular Formular: C4H6O7S
• Molecular Mass: 198.15124
• Monoisotopic Mass: 197.98342353
• SMILES: C(C(C(=O)O)S(=O)(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(S(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C4H6O7S/c5-3(6)1-2(4(7)8)12(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11)
• InChIKey: ULUAUXLGCMPNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfobutanedioic acid
• IUPAC Traditional name: 2-sulfobutanedioic acid
• Synonyms: 2-Sulfobutanedioic acid; Sulfosuccinic acid solution; 2-磺基丁二酸; 磺基琥珀酸 溶液

Database IDs

• CAS Number: 5138-18-1
• MDL Number: MFCD00075139
• Beilstein Number: 1727687
• PubChem SID: 162245561; 24860555
• PubChem CID: 21220

CALCULATED PROPERTIES

• Acid pKa: -1.6540892
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -6.9208875
• LogD (pH = 7.4): -9.691123
• Log P: -1.0988703
• Molar Refractivity: 33.5168 cm^3
• Polarizability: 14.369262 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.438 g/mL at 25 °C
• Refractive Index: n20/D 1.449

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 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
• RID/ADR: UN 3265 8/PG 2

Product Information

• Concentration: 70 wt. % in H2O
• Linear Formula: HOOCCH2CH(SO3H)COOH

DETAILS

Sigma Aldrich - 338567

Packaging
1 L in glass bottle
250 mL in glass bottle