1-(butane-1-sulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 279695
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CCC1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C10H19NO4S/c1-2-3-7-16(14,15)11-6-4-5-9(8-11)10(12)13/h9H,2-8H2,1H3,(H,12,13)
• InChIKey: JROBQIFLLHROKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butane-1-sulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(butane-1-sulfonyl)piperidine-3-carboxylic acid
• Synonyms: 1-(butylsulfonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08444783
• PubChem SID: 164335605
• PubChem CID: 16228221

CALCULATED PROPERTIES

• Acid pKa: 4.110305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7867029
• LogD (pH = 7.4): -2.475224
• Log P: 0.61720896
• Molar Refractivity: 60.0856 cm^3
• Polarizability: 24.345057 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.587

Product Information

• Purity: 95%