CAS 115-93-5|<i>O</i>-[4-(aminosulfonyl)phenyl] <i>O,O</i>-dimethyl phosphorothioate|methyl 4-sulfamoylphenyl methoxy(sulfanylidene)phosphonite|Cythioate|proban|CL 26691|ENT 25640|Proban|Cythioate|C...

General Information

Structure

Molecular Formula

C₈H₁₂NO₅PS₂

Molecular Mass

297.288341

Exact Mass

296.98945112

Charge

InChI

InChI=1S/C8H12NO5PS2/c1-12-15(16,13-2)14-7-3-5-8(6-4-7)17(9,10)11/h3-6H,1-2H3,(H2,9,10,11)

InChIKey

BSBSDQUZDZXGFN-UHFFFAOYSA-N

Canonic Smiles

COP(=S)(Oc1ccc(cc1)S(=O)(=O)N)OC

Isomeric Smiles

COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N

Calculated Properties

JChem

Acid pKa

10.273809

H Acceptors

H Donor

LogD (pH = 5.5)

1.2676307

LogD (pH = 7.4)

1.267123

Log P

1.2676371

Molar Refractivity

68.0252

Polarizability

28.133059

Polar Surface Area

87.85

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

CythioateO-[4-(aminosulfonyl)phenyl] O,O-dimethyl phosphorothioateENT 25640CL 26691CythioateProbanCyfleeNSC 310287Phosphorothioic Acid O-[4-(Aminosulfonyl)phenyl] O,O-Dimethyl EsterPhosphorothioic Acid O,O-Dimethyl O-p-Sulfamoylphenyl EsterO,O-Dimethyl O-(p-Sulfamoylphenyl) PhosphorothioateO,O-Dimethyl O-(4-Sulfamoylphenyl) Phosphorothioate

IUPAC name

methyl 4-sulfamoylphenyl methoxy(sulfanylidene)phosphonite

IUPAC Traditional name

proban

Names and Identifiers

Registration numbers

Beilstein Number

2148114

CAS Number

115-93-5

Wikipedia Title

Cythioate