sodium 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonate

• ChemBase ID: 138416
• Molecular Formular: C10H10NNaO3S3
• Molecular Mass: 311.37607
• Monoisotopic Mass: 310.97205047
• SMILES: c1ccc2c(c1)nc(s2)SCCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)CCCSc1nc2c(s1)cccc2.[Na+]
• InChI: InChI=1S/C10H11NO3S3.Na/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10;/h1-2,4-5H,3,6-7H2,(H,12,13,14);/q;+1/p-1
• InChIKey: VRKNGZAPJYUNSN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonate
• IUPAC Traditional name: sodium 3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonate
• Synonyms: ZPS; 3-(Benzothiazol-2-ylthio)-1-propanesulfonic acid sodium salt; Sodium 3-(benzothiazol-2-ylthio)-1-propanesulfonate; 3-(苯并噻唑-2-基硫代)-1-丙磺酸 钠盐; 3-(苯并噻唑-2-巯基)丙烷磺酸钠

Database IDs

• CAS Number: 49625-94-7
• EC Number: 256-401-8
• MDL Number: MFCD00043131
• PubChem SID: 162232672; 24847816
• PubChem CID: 5073964

CALCULATED PROPERTIES

• Acid pKa: -1.2753093
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.026022715
• LogD (pH = 7.4): 0.026012722
• Log P: 0.29916513
• Molar Refractivity: 67.8401 cm^3
• Polarizability: 28.755175 Å^3
• Polar Surface Area: 70.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥320 °C (dec.); 264 °C (dec.)
• Flash Point: 110 °C; 230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (NT)
• Grade: technical
• Impurities: ≤10% 3-hydroxypropanesulfonic acid sodium salt
• Empirical Formula (Hill Notation): C10H10NNaO3S3

DETAILS

Sigma Aldrich - 12803

Packaging
100 g in poly bottle