2-hydroxy-S-(1H-pyrazol-4-yl)ethane-1-sulfonamido

• ChemBase ID: 239446
• Molecular Formular: C5H9N3O3S
• Molecular Mass: 191.20826
• Monoisotopic Mass: 191.03646216
• SMILES: S(=O)(=O)(c1c[nH]nc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C5H9N3O3S/c9-2-1-8-12(10,11)5-3-6-7-4-5/h3-4,8-9H,1-2H2,(H,6,7)
• InChIKey: HIKCBSBQOXDRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-S-(1H-pyrazol-4-yl)ethane-1-sulfonamido
• IUPAC Traditional name: 2-hydroxy-S-(1H-pyrazol-4-yl)ethanesulfonamido
• Synonyms: 2-hydroxy-S-(1H-pyrazol-4-yl)ethane-1-sulfonamido

Database IDs

• MDL Number: MFCD12806260
• PubChem SID: 164295356
• PubChem CID: 60917169

CALCULATED PROPERTIES

• Acid pKa: 9.102022
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.583067
• LogD (pH = 7.4): -1.590663
• Log P: -1.5829654
• Molar Refractivity: 43.0923 cm^3
• Polarizability: 16.907337 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.359

Product Information

• Purity: 95%