3-(thiomorpholine-4-sulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 264886
• Molecular Formular: C9H11NO4S3
• Molecular Mass: 293.38294
• Monoisotopic Mass: 292.98502084
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1CCSCC1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C9H11NO4S3/c11-9(12)8-7(1-4-16-8)17(13,14)10-2-5-15-6-3-10/h1,4H,2-3,5-6H2,(H,11,12)
• InChIKey: HCQDQISFSRNYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiomorpholine-4-sulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(thiomorpholine-4-sulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-(thiomorpholine-4-sulfonyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11186167
• PubChem SID: 164320796
• PubChem CID: 43146630

CALCULATED PROPERTIES

• Acid pKa: 3.0633621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.446245
• LogD (pH = 7.4): -2.5083177
• Log P: 0.9582518
• Molar Refractivity: 67.5155 cm^3
• Polarizability: 26.52379 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%