3-methyl-5-(piperazine-1-sulfonyl)thiophene-2,4-dicarboxylic acid hydrochloride

• ChemBase ID: 236801
• Molecular Formular: C11H15ClN2O6S2
• Molecular Mass: 370.8296
• Monoisotopic Mass: 370.00600589
• SMILES: c1(S(=O)(=O)N2CCNCC2)c(c(c(s1)C(=O)O)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1c(C)c(sc1S(=O)(=O)N1CCNCC1)C(=O)O.Cl
• InChI: InChI=1S/C11H14N2O6S2.ClH/c1-6-7(9(14)15)11(20-8(6)10(16)17)21(18,19)13-4-2-12-3-5-13;/h12H,2-5H2,1H3,(H,14,15)(H,16,17);1H
• InChIKey: ZIMIKHSOWMISKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(piperazine-1-sulfonyl)thiophene-2,4-dicarboxylic acid hydrochloride
• IUPAC Traditional name: 3-methyl-5-(piperazine-1-sulfonyl)thiophene-2,4-dicarboxylic acid hydrochloride
• Synonyms: 3-methyl-5-(piperazin-1-ylsulfonyl)thiophene-2,4-dicarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD07308297
• PubChem SID: 164292711
• PubChem CID: 16246405

CALCULATED PROPERTIES

• Acid pKa: 2.7729437
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.158054
• LogD (pH = 7.4): -5.8475456
• Log P: -2.3247411
• Molar Refractivity: 74.3681 cm^3
• Polarizability: 29.236576 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 190°C
• Hydrophobicity(logP): -1.633

Product Information

• Purity: 95%
• Salt Data: HCl