5-[(tert-butoxy)carbonyl]thiophene-2-carboxylic acid

• ChemBase ID: 29689
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: c1(ccc(s1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H12O4S/c1-10(2,3)14-9(13)7-5-4-6(15-7)8(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: HSAOVIQXLLDARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(tert-butoxy)carbonyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(tert-butoxycarbonyl)thiophene-2-carboxylic acid
• Synonyms: Thiophene-2,5-dicarboxylic acid mono tert-butylester

Database IDs

• MDL Number: MFCD10688273
• PubChem SID: 160992996
• PubChem CID: 28309104

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.5254403
• LogD (pH = 7.4): -0.69803053
• Log P: 2.733586
• Molar Refractivity: 55.8191 cm^3
• Polarizability: 21.414108 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2733176
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false