methyl 2-chloro-5-(piperidine-1-sulfonyl)benzoate

• ChemBase ID: 254095
• Molecular Formular: C13H16ClNO4S
• Molecular Mass: 317.78844
• Monoisotopic Mass: 317.04885668
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)c(cc1)Cl)N1CCCCC1
• Canonical SMILES: COC(=O)c1cc(ccc1Cl)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C13H16ClNO4S/c1-19-13(16)11-9-10(5-6-12(11)14)20(17,18)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: LGWXTVSTGSWZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-(piperidine-1-sulfonyl)benzoate
• IUPAC Traditional name: methyl 2-chloro-5-(piperidine-1-sulfonyl)benzoate
• Synonyms: methyl 2-chloro-5-(piperidin-1-ylsulfonyl)benzoate

Database IDs

• MDL Number: MFCD00813805
• PubChem SID: 164310005
• PubChem CID: 796345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4845164
• LogD (pH = 7.4): 2.4845164
• Log P: 2.4845164
• Molar Refractivity: 76.9814 cm^3
• Polarizability: 30.497318 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%