1-{[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonyl}piperidine-4-carboxylic acid

• ChemBase ID: 233462
• Molecular Formular: C15H19NO8S2
• Molecular Mass: 405.44326
• Monoisotopic Mass: 405.05520857
• SMILES: c1(S(=O)(=O)N2CCC(C(=O)O)CC2)c(c(c(s1)C(=O)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(C)c(sc1S(=O)(=O)N1CCC(CC1)C(=O)O)C(=O)OC
• InChI: InChI=1S/C15H19NO8S2/c1-8-10(13(19)23-2)15(25-11(8)14(20)24-3)26(21,22)16-6-4-9(5-7-16)12(17)18/h9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: ZIGOKIBQBDODBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-ylsulfonyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[3,5-bis(methoxycarbonyl)-4-methylthien-2-yl]sulfonyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04625505
• PubChem SID: 164289372
• PubChem CID: 2405206

CALCULATED PROPERTIES

• Acid pKa: 3.1385849
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.635773
• LogD (pH = 7.4): -1.7566434
• Log P: 1.698992
• Molar Refractivity: 91.5328 cm^3
• Polarizability: 36.119656 Å^3
• Polar Surface Area: 127.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.208

Product Information

• Purity: 95%