2-chloro-5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoic acid

• ChemBase ID: 248547
• Molecular Formular: C14H18ClNO4S
• Molecular Mass: 331.81502
• Monoisotopic Mass: 331.06450674
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: CC1CC(C)CN(C1)S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H18ClNO4S/c1-9-5-10(2)8-16(7-9)21(19,20)11-3-4-13(15)12(6-11)14(17)18/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)
• InChIKey: IFXSWTIWFGIXQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-(3,5-dimethylpiperidin-1-ylsulfonyl)benzoic acid
• Synonyms: 2-chloro-5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]benzoic acid

Database IDs

• CAS Number: 24358-29-0
• MDL Number: MFCD01660868
• PubChem SID: 164304457
• PubChem CID: 3015892

CALCULATED PROPERTIES

• Acid pKa: 2.7408826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17676495
• LogD (pH = 7.4): -0.6298276
• Log P: 2.8685682
• Molar Refractivity: 81.1555 cm^3
• Polarizability: 32.083015 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.633

Product Information

• Purity: 95%