4-(3-carboxybenzenesulfonyl)piperazine-2-carboxylic acid

• ChemBase ID: 760150
• Molecular Formular: C12H14N2O6S
• Molecular Mass: 314.31436
• Monoisotopic Mass: 314.05725718
• SMILES: S(=O)(=O)(N1CC(C(=O)O)NCC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H14N2O6S/c15-11(16)8-2-1-3-9(6-8)21(19,20)14-5-4-13-10(7-14)12(17)18/h1-3,6,10,13H,4-5,7H2,(H,15,16)(H,17,18)
• InChIKey: CMTNDXPGBBZWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-carboxybenzenesulfonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(3-carboxybenzenesulfonyl)piperazine-2-carboxylic acid
• Synonyms: 4-[(3-carboxyphenyl)sulfonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.5511203
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.3898273
• LogD (pH = 7.4): -6.239131
• Log P: -2.6475446
• Molar Refractivity: 71.8508 cm^3
• Polarizability: 28.655222 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.07
• LOG S: -4.48
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 3