methyl 5-(piperazine-1-sulfonyl)thiophene-3-carboxylate hydrochloride

• ChemBase ID: 251787
• Molecular Formular: C10H15ClN2O4S2
• Molecular Mass: 326.8201
• Monoisotopic Mass: 326.01617665
• SMILES: S(=O)(=O)(c1cc(cs1)C(=O)OC)N1CCNCC1.Cl
• Canonical SMILES: COC(=O)c1csc(c1)S(=O)(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C10H14N2O4S2.ClH/c1-16-10(13)8-6-9(17-7-8)18(14,15)12-4-2-11-3-5-12;/h6-7,11H,2-5H2,1H3;1H
• InChIKey: LPXNFMZMJHHJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(piperazine-1-sulfonyl)thiophene-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5-(piperazine-1-sulfonyl)thiophene-3-carboxylate hydrochloride
• Synonyms: methyl 5-(piperazin-1-ylsulfonyl)thiophene-3-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD08271742
• PubChem SID: 164307697
• PubChem CID: 16321443

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2209917
• LogD (pH = 7.4): 0.24203901
• Log P: 0.44061524
• Molar Refractivity: 67.0557 cm^3
• Polarizability: 27.044014 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 0.987

Product Information

• Purity: 95%
• Salt Data: HCl