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

• ChemBase ID: 111162
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: CC1=NN(C(=O)C1)c1cc(ccc1)S(=O)(=O)O
• Canonical SMILES: CC1=NN(C(=O)C1)c1cccc(c1)S(=O)(=O)O
• 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

NAMES AND DATABASE IDS

Names

• 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
• Synonyms: 1-(3-Sulfophenyl)-3-methyl-5-pyrazolone; 3-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid; 1-(3-Sulfophenyl)-3-methyl-2-pyrazolin-5-one; 3-(3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid; 1-(m-SULFOPHENYL)-3-METHYL-5-PYRAZOLONE TECHNICAL GRADE; 3-methyl-1-(3-sulfophenyl)-2-pyrazolin-5-one; 3-(4,5-二氢-3-甲基-5-氧-1H-吡唑-1-基)苯磺酸; 1-(3-磺酸苯基)-3-甲基-5-吡唑啉酮

Database IDs

• CAS Number: 119-17-5
• EC Number: 204-303-0
• MDL Number: MFCD00043811
• PubChem SID: 24879590; 162096068
• PubChem CID: 67060

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: -2.1075234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6687896
• LogD (pH = 7.4): -1.6687918
• Log P: -1.2972251
• Molar Refractivity: 60.115 cm^3
• Polarizability: 23.579264 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 335 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Grade: TECHNICAL
• Empirical Formula (Hill Notation): C10H10N2O4S

DETAILS

Sigma Aldrich - 556890

Packaging
25, 500 g in glass bottle