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

• ChemBase ID: 264698
• Molecular Formular: C9H12N2O4S2
• Molecular Mass: 276.33258
• Monoisotopic Mass: 276.02384887
• SMILES: S(=O)(=O)(c1cc([nH]c1)C(=O)O)N1CCSCC1
• Canonical SMILES: OC(=O)c1[nH]cc(c1)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C9H12N2O4S2/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: ZSDRPBQCMYIWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172091
• PubChem SID: 164320608
• PubChem CID: 28786816

CALCULATED PROPERTIES

• Acid pKa: 3.5719583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8771389
• LogD (pH = 7.4): -3.3072722
• Log P: 0.045255627
• Molar Refractivity: 65.2619 cm^3
• Polarizability: 25.506786 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 0.909

Product Information

• Purity: 95%