2-[5-(morpholine-4-sulfonyl)thiophen-2-yl]acetic acid

• ChemBase ID: 113370
• Molecular Formular: C10H13NO5S2
• Molecular Mass: 291.34392
• Monoisotopic Mass: 291.02351452
• SMILES: S(=O)(=O)(c1sc(CC(=O)O)cc1)N1CCOCC1
• Canonical SMILES: OC(=O)Cc1ccc(s1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C10H13NO5S2/c12-9(13)7-8-1-2-10(17-8)18(14,15)11-3-5-16-6-4-11/h1-2H,3-7H2,(H,12,13)
• InChIKey: VTNRTTDFAKWFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(morpholine-4-sulfonyl)thiophen-2-yl]acetic acid
• IUPAC Traditional name: [5-(morpholine-4-sulfonyl)thiophen-2-yl]acetic acid
• Synonyms: [5-(Morpholin-4-ylsulfonyl)-2-thienyl]acetic acid; [5-(Morpholine-4-sulfonyl)-thiophen-2-yl]-acetic acid

Database IDs

• MDL Number: MFCD01820668
• PubChem SID: 162097899
• PubChem CID: 2380528

CALCULATED PROPERTIES

• Acid pKa: 3.6133416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.357732
• LogD (pH = 7.4): -2.8135834
• Log P: 0.5247539
• Molar Refractivity: 64.4412 cm^3
• Polarizability: 26.05096 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Partition Coefficient: -0.139
• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%; 95+%