CAS 119-17-5|1-(m-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE TECHNICAL GRADE|3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid|3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid|1-(3...

General Information

Structure

Molecular Formula

C₁₀H₁₀N₂O₄S

Molecular Mass

254.2624

Exact Mass

254.03612781

Charge

InChI

InChI=1S/C10H10N2O4S/c1-7-5-10(13)12(11-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6H,5H2,1H3,(H,14,15,16)

InChIKey

VEMGKBUHUTYHHA-UHFFFAOYSA-N

Canonic Smiles

CC1=NN(C(=O)C1)c1cccc(c1)S(=O)(=O)O

Isomeric Smiles

CC1=NN(C(=O)C1)c1cc(ccc1)S(=O)(=O)O

Calculated Properties

JChem

Acid pKa

-2.1075234

H Acceptors

H Donor

LogD (pH = 5.5)

-1.6687896

LogD (pH = 7.4)

-1.6687918

Log P

-1.2972251

Molar Refractivity

60.115

Polarizability

23.579264

Polar Surface Area

87.04

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1-(m-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE TECHNICAL GRADE1-(3-Sulfophenyl)-3-methyl-2-pyrazolin-5-one1-(3-磺酸苯基)-3-甲基-5-吡唑啉酮3-(4,5-二氢-3-甲基-5-氧-1H-吡唑-1-基)苯磺酸1-(3-Sulfophenyl)-3-methyl-5-pyrazolone3-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid3-methyl-1-(3-sulfophenyl)-2-pyrazolin-5-one

IUPAC name

3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid

IUPAC Traditional name

3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid

Names and Identifiers

Registration numbers

CAS Number

119-17-5

EC Number

204-303-0

MDL Number

MFCD00043811