4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 250338
• Molecular Formular: C9H12N2O5S
• Molecular Mass: 260.26698
• Monoisotopic Mass: 260.04669249
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1[nH]cc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C9H12N2O5S/c12-9(13)8-5-7(6-10-8)17(14,15)11-1-3-16-4-2-11/h5-6,10H,1-4H2,(H,12,13)
• InChIKey: ZAYUQSLKLNDJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(morpholin-4-ylsulfonyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD07345594
• PubChem SID: 164306248
• PubChem CID: 7130946

CALCULATED PROPERTIES

• Acid pKa: 3.5719514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4568048
• LogD (pH = 7.4): -3.8869326
• Log P: -0.53440356
• Molar Refractivity: 58.9763 cm^3
• Polarizability: 23.207218 Å^3
• Polar Surface Area: 99.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.174

Product Information

• Purity: 95%