7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid amine

• ChemBase ID: 105019
• Molecular Formular: C6H6FN3O4S
• Molecular Mass: 235.1929432
• Monoisotopic Mass: 235.00630491
• SMILES: N.OS(=O)(=O)c1ccc(F)c2nonc12
• Canonical SMILES: Fc1ccc(c2c1non2)S(=O)(=O)O.N
• InChI: InChI=1S/C6H3FN2O4S.H3N/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6;/h1-2H,(H,10,11,12);1H3
• InChIKey: JXLHNMVSKXFWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid amine
• IUPAC Traditional name: 7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid amine
• Synonyms: 4-Fluoro-7-Sulfobenzofurazan, Ammonium Salt; 7-FLUOROBENZO-2-OXA-1,3-DIAZOLE-4-SULFONIC ACID; SBD-F; 4-Fluoro-7-sulfobenzofurazan ammonium salt; 7-Fluorobenz-2,1,3-oxadiazole-4-sulfonic acid ammonium salt; Ammonium 7-fluorobenzofurazan-4-sulfonate; 7-Fluorobenzofurazan-4-sulfonic acid ammonium salt; 4-氟-7-磺酸苯并呋咱 铵盐; 7-氟苯呋咱-4-硫酸铵盐; 7-氟苯并-2,1,3-噁二唑-4-磺酸 铵盐; 7-氟苯呋咱-4-硫酸 铵盐

Database IDs

• CAS Number: 84806-27-9
• MDL Number: MFCD02682109
• Beilstein Number: 5199564
• PubChem SID: 24894861; 24870346; 162091845
• PubChem CID: 121825

CALCULATED PROPERTIES

• Acid pKa: -2.9334402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7295213
• LogD (pH = 7.4): -1.7295216
• Log P: 0.64687717
• Molar Refractivity: 42.9737 cm^3
• Polarizability: 17.542747 Å^3
• Polar Surface Area: 93.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 380 nm; λem 515 nm; λex 385 nm; λem 524 nm in 0.1 M borate pH 9.5 (after derivatization with glutathione)

Safety Information

• Storage Condition: -20°C, Protect from light; protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98%; ≥98.5% (HPLC)
• Grade: for HPLC derivatization
• Linear Formula: C6H3FN2O4S · NH3

DETAILS

MP Biomedicals - 02158086

Ammonium Salt

Sigma Aldrich - F4383

Application
Fluorescent probe for thiols and pre-column labeling of biological thiols for HPLC

Sigma Aldrich - 46640

Application
Fluorescent probe for thiols and pre-column labeling of biological thiols for HPLC
Packaging
5, 25 mg in glass bottle