CAS 84806-27-9|7-FLUOROBENZO-2-OXA-1,3-DIAZOLE-4-SULFONIC ACID|4-Fluoro-7-Sulfobenzofurazan, Ammonium Salt|7-fluoro-2,1,3-benzoxadiazole-4-sulfonic acid amine|7-fluoro-2,1,3-benzoxadiazole-4-sulfoni...

General Information

Structure

Molecular Formula

C₆H₆FN₃O₄S

Molecular Mass

235.1929432

Exact Mass

235.00630491

Charge

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

Canonic Smiles

Fc1ccc(c2c1non2)S(=O)(=O)O.N

Isomeric Smiles

N.OS(=O)(=O)c1ccc(F)c2nonc12

Calculated Properties

JChem

Acid pKa

-2.9334402

H Acceptors

H Donor

LogD (pH = 5.5)

-1.7295213

LogD (pH = 7.4)

-1.7295216

Log P

0.64687717

Molar Refractivity

42.9737

Polarizability

17.542747

Polar Surface Area

93.29

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

7-FLUOROBENZO-2-OXA-1,3-DIAZOLE-4-SULFONIC ACID4-Fluoro-7-Sulfobenzofurazan, Ammonium SaltSBD-FAmmonium 7-fluorobenzofurazan-4-sulfonate7-Fluorobenz-2,1,3-oxadiazole-4-sulfonic acid ammonium salt7-氟苯呋咱-4-硫酸铵盐7-Fluorobenzofurazan-4-sulfonic acid ammonium salt4-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4-Fluoro-7-sulfobenzofurazan ammonium salt

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

84806-27-9

PubChem CID

121825

PubChem SID

1620918452489486124870346