5-(morpholine-4-sulfonyl)thiophene-3-carboxylic acid

• ChemBase ID: 258681
• Molecular Formular: C9H11NO5S2
• Molecular Mass: 277.31734
• Monoisotopic Mass: 277.00786446
• SMILES: S(=O)(=O)(c1cc(cs1)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1csc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C9H11NO5S2/c11-9(12)7-5-8(16-6-7)17(13,14)10-1-3-15-4-2-10/h5-6H,1-4H2,(H,11,12)
• InChIKey: FIUDTWUJEOHTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)thiophene-3-carboxylic acid
• Synonyms: 5-(morpholine-4-sulfonyl)thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD11122624
• PubChem SID: 164314591
• PubChem CID: 29555699

CALCULATED PROPERTIES

• Acid pKa: 3.51206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5679282
• LogD (pH = 7.4): -2.9595995
• Log P: 0.4121491
• Molar Refractivity: 60.6057 cm^3
• Polarizability: 24.233149 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%