1-[(5-chlorothiophen-2-yl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 244413
• Molecular Formular: C16H16ClNO4S2
• Molecular Mass: 385.88554
• Monoisotopic Mass: 385.02092768
• SMILES: S(=O)(=O)(c1sc(cc1)Cl)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C16H16ClNO4S2/c17-13-6-7-14(23-13)24(21,22)18-10-8-16(9-11-18,15(19)20)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,19,20)
• InChIKey: KIUCSPQNUZFWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chlorothiophen-2-yl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-chlorothiophen-2-ylsulfonyl)-4-phenylpiperidine-4-carboxylic acid
• Synonyms: 1-[(5-chlorothien-2-yl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06381315
• PubChem SID: 164300323
• PubChem CID: 4961777

CALCULATED PROPERTIES

• Acid pKa: 3.8867211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8875394
• LogD (pH = 7.4): 0.28563523
• Log P: 3.5060363
• Molar Refractivity: 91.2176 cm^3
• Polarizability: 36.763954 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.06

Product Information

• Purity: 95%