sodium 3-[4-(piperidine-1-sulfonyl)phenyl]propanoate

• ChemBase ID: 241596
• Molecular Formular: C14H18NNaO4S
• Molecular Mass: 319.35179
• Monoisotopic Mass: 319.08542334
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(cc1)CCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCc1ccc(cc1)S(=O)(=O)N1CCCCC1.[Na+]
• InChI: InChI=1S/C14H19NO4S.Na/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15;/h4-5,7-8H,1-3,6,9-11H2,(H,16,17);/q;+1/p-1
• InChIKey: PFJGIKUVFVVPKD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-[4-(piperidine-1-sulfonyl)phenyl]propanoate
• IUPAC Traditional name: sodium 3-[4-(piperidine-1-sulfonyl)phenyl]propanoate
• Synonyms: sodium 3-[4-(piperidin-1-ylsulfonyl)phenyl]propanoate

Database IDs

• MDL Number: MFCD06796495
• PubChem SID: 164297506
• PubChem CID: 23692705

CALCULATED PROPERTIES

• Acid pKa: 3.2778914
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24450313
• LogD (pH = 7.4): -1.4713783
• Log P: 1.9593118
• Molar Refractivity: 86.897 cm^3
• Polarizability: 30.044449 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.71

Product Information

• Purity: 95%