(2E)-3-[5-chloro-1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-methyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 233762
• Molecular Formular: C11H13ClN2O4S
• Molecular Mass: 304.74992
• Monoisotopic Mass: 304.02845559
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)O)Cl)C1CS(=O)(=O)CC1
• Canonical SMILES: OC(=O)/C=C/c1c(C)nn(c1Cl)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H13ClN2O4S/c1-7-9(2-3-10(15)16)11(12)14(13-7)8-4-5-19(17,18)6-8/h2-3,8H,4-6H2,1H3,(H,15,16)/b3-2+
• InChIKey: YLMIKFVQIAQUTR-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-chloro-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-chloro-1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: 3-[5-chloro-1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazol-4-yl]acrylic acid

Database IDs

• MDL Number: MFCD05262960
• PubChem SID: 164289672
• PubChem CID: 6177373

CALCULATED PROPERTIES

• Acid pKa: 3.5340135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.192851
• LogD (pH = 7.4): -3.579477
• Log P: -0.38582543
• Molar Refractivity: 81.9117 cm^3
• Polarizability: 27.678913 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.031

Product Information

• Purity: 95%