(2E)-3-[5-(pyrrolidine-1-sulfonyl)thiophen-3-yl]prop-2-enoic acid

• ChemBase ID: 258682
• Molecular Formular: C11H13NO4S2
• Molecular Mass: 287.35522
• Monoisotopic Mass: 287.0285999
• SMILES: S(=O)(=O)(c1scc(c1)/C=C/C(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)/C=C/c1csc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H13NO4S2/c13-10(14)4-3-9-7-11(17-8-9)18(15,16)12-5-1-2-6-12/h3-4,7-8H,1-2,5-6H2,(H,13,14)/b4-3+
• InChIKey: FVUOSMGVGCZJLG-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(pyrrolidine-1-sulfonyl)thiophen-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(pyrrolidine-1-sulfonyl)thiophen-3-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[5-(pyrrolidine-1-sulfonyl)thiophen-3-yl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD11857854
• PubChem SID: 164314592
• PubChem CID: 39870734

CALCULATED PROPERTIES

• Acid pKa: 2.9635975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9539313
• LogD (pH = 7.4): -1.937052
• Log P: 1.5417045
• Molar Refractivity: 68.8179 cm^3
• Polarizability: 26.923563 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.789

Product Information

• Purity: 95%