5-(3-octadecanamido-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid

• ChemBase ID: 138137
• Molecular Formular: C33H47N3O6S
• Molecular Mass: 613.80778
• Monoisotopic Mass: 613.31855724
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)NC1=NN(C(=O)C1)c1ccc(c(c1)S(=O)(=O)O)Oc1ccccc1
• InChI: InChI=1S/C33H47N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(37)34-31-26-33(38)36(35-31)27-23-24-29(30(25-27)43(39,40)41)42-28-20-17-16-18-21-28/h16-18,20-21,23-25H,2-15,19,22,26H2,1H3,(H,34,35,37)(H,39,40,41)
• InChIKey: UYEZDWWGFYJUOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-octadecanamido-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acid
• IUPAC Traditional name: 5-(3-octadecanamido-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
• Synonyms: 5-[4,5-Dihydro-5-oxo-3-[(1-oxooctadecyl)amino]-1H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid; 5-[4,5-二氢-5-羰基-3-[(1-羰基十八烷基)氨基]-1H-吡唑-1-基]-2-苯氧基苯磺酸

Database IDs

• CAS Number: 25985-53-9
• EC Number: 247-390-0
• MDL Number: MFCD00142539
• PubChem SID: 24864563; 162232395
• PubChem CID: 117697

CALCULATED PROPERTIES

• Acid pKa: -2.0140827
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.0526023
• LogD (pH = 7.4): 6.0524783
• Log P: 6.4761815
• Molar Refractivity: 167.8347 cm^3
• Polarizability: 66.30522 Å^3
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 237-240 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 22-26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2585 8/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C33H47N3O6S